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  • 1.
    Acevedo Gomez, Yasna
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Applied Electrochemistry.
    Lindbergh, Göran
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Applied Electrochemistry.
    Lagergren, Carina
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Applied Electrochemistry.
    Performance Recovery after Contamination with Nitrogen Dioxide in a PEM Fuel Cell2020In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 25, no 5, article id 1115Article in journal (Refereed)
    Abstract [en]

    While the market for fuel cell vehicles is increasing, these vehicles will still coexist with combustion engine vehicles on the roads and will be exposed to an environment with significant amounts of contaminants that will decrease the durability of the fuel cell. To investigate different recovery methods, in this study, a PEM fuel cell was contaminated with 100 ppm of NO2 at the cathode side. The possibility to recover the cell performance was studied by using different airflow rates, different current densities, and by subjecting the cell to successive polarization curves. The results show that the successive polarization curves are the best choice for recovery; it took 35 min to reach full recovery of cell performance, compared to 4.5 h of recovery with pure air at 0.5 A cm(-2) and 110 mL min(-1). However, the performance recovery at a current density of 0.2 A cm(-2) and air flow 275 mL min(-1) was done in 66 min, which is also a possible alternative. Additionally, two operation techniques were suggested and compared during 7 h of operation: air recovery and air depletion. The air recovery technique was shown to be a better choice than the air depletion technique.

  • 2. Amarouch, Mohamed-Yassine
    et al.
    Kurt, Han
    KTH, School of Engineering Sciences (SCI), Applied Physics.
    Delemotte, Lucie
    KTH, School of Engineering Sciences (SCI), Applied Physics, Biophysics. KTH, Centres, Science for Life Laboratory, SciLifeLab.
    Abriel, Hugues
    Biophysical Characterization of Epigallocatechin-3-Gallate Effect on the Cardiac Sodium Channel Na(v)1.52020In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 25, no 4, article id 902Article in journal (Refereed)
    Abstract [en]

    Epigallocatechin-3-Gallate (EGCG) has been extensively studied for its protective effect against cardiovascular disorders. This effect has been attributed to its action on multiple molecular pathways and transmembrane proteins, including the cardiac Na(v)1.5 channels, which are inhibited in a dose-dependent manner. However, the molecular mechanism underlying this effect remains to be unveiled. To this aim, we have characterized the EGCG effect on Na(v)1.5 using electrophysiology and molecular dynamics (MD) simulations. EGCG superfusion induced a dose-dependent inhibition of Na(v)1.5 expressed in tsA201 cells, negatively shifted the steady-state inactivation curve, slowed the inactivation kinetics, and delayed the recovery from fast inactivation. However, EGCG had no effect on the voltage-dependence of activation and showed little use-dependent block on Na(v)1.5. Finally, MD simulations suggested that EGCG does not preferentially stay in the center of the bilayer, but that it spontaneously relocates to the membrane headgroup region. Moreover, no sign of spontaneous crossing from one leaflet to the other was observed, indicating a relatively large free energy barrier associated with EGCG transport across the membrane. These results indicate that EGCG may exert its biophysical effect via access to its binding site through the cell membrane or via a bilayer-mediated mechanism.

  • 3.
    Appadurai, Tamilselvan
    et al.
    Univ Madras, Natl Ctr Nanosci & Nanotechnol, Guindy Campus, Chennai 600025, Tamil Nadu, India..
    Subramaniyam, Chandrasekar M.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Fibre Technology.
    Kuppusamy, Rajesh
    Univ Madras, Dept Phys Chem, Guindy Campus, Chennai 600025, Tamil Nadu, India..
    Karazhanov, Smagul
    Inst Energy Technol IFE, Dept Solar Energy, N-2027 Kjeller, Norway..
    Subramanian, Balakumar
    Univ Madras, Natl Ctr Nanosci & Nanotechnol, Guindy Campus, Chennai 600025, Tamil Nadu, India..
    Electrochemical Performance of Nitrogen-Doped TiO2 Nanotubes as Electrode Material for Supercapacitor and Li-Ion Battery2019In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 24, no 16, article id 2952Article in journal (Refereed)
    Abstract [en]

    Electrochemical anodized titanium dioxide (TiO2) nanotubes are of immense significance as electrochemical energy storage devices owing to their fast electron transfer by reducing the diffusion path and paving way to fabricating binder-free and carbon-free electrodes. Besides these advantages, when nitrogen is doped into its lattice, doubles its electrochemical activity due to enhanced charge transfer induced by oxygen vacancy. Herein, we synthesized nitrogen-doped TiO2 (N-TiO2) and studied its electrochemical performances in supercapacitor and as anode for a lithium-ion battery (LIB). Nitrogen doping into TiO2 was confirmed by Raman spectroscopy and X-ray photoelectron spectroscopy (XPS) techniques. The electrochemical performance of N-TiO2 nanotubes was outstanding with a specific capacitance of 835 mu F cm(-2) at 100 mV s(-1) scan rate as a supercapacitor electrode, and it delivered an areal discharge capacity of 975 mu A h cm(-2) as an anode material for LIB which is far superior to bare TiO2 nanotubes (505 mu F cm(-2) and 86 mu A h cm(-2), respectively). This tailor-made nitrogen-doped nanostructured electrode offers great promise as next-generation energy storage electrode material.

  • 4.
    Bassyouni, Fatma
    et al.
    Natl Res Ctr, Pharmaceut Ind Res Div, Chem Nat & Microbial Prod Dept, Cairo 12622, Egypt..
    Tarek, Mohammad
    Armed Forces Coll Med AFCM, Bioinformat Dept, Cairo 12622, Egypt..
    Salama, Abeer
    Natl Res Ctr, Div Med, Dept Pharmacol, Cairo 12622, Egypt..
    Ibrahim, Bassant
    Natl Res Ctr, Div Med, Dept Pharmacol, Cairo 12622, Egypt..
    Salah El Dine, Sawsan
    Natl Res Ctr, Div Med, Dept Pharmacol, Cairo 12622, Egypt..
    Yassin, Nemat
    Natl Res Ctr, Div Med, Dept Pharmacol, Cairo 12622, Egypt..
    Hassanein, Amina
    Natl Res Ctr, Div Med, Dept Pathol, Cairo 12622, Egypt..
    Moharam, Maysa
    Natl Res Ctr, Biotechnol Res Div, Chem Dept Microbial Prod, Cairo 12622, Egypt..
    Abdel-Rehim, Mohamed
    KTH, School of Engineering Sciences (SCI), Applied Physics, Materials and Nanophysics.
    Promising Antidiabetic and Antimicrobial Agents Based on Fused Pyrimidine Derivatives: Molecular Modeling and Biological Evaluation with Histopathological Effect2021In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 26, no 8, article id 2370Article in journal (Refereed)
    Abstract [en]

    Diabetes is the most common metabolic disorder in both developing and non-developing countries, and a well-recognized global health problem. The WHO anticipates an increase in cases from 171 million in 2000 to 366 million by 2030. In the present study, we focus on the preparation of pyrimidine derivatives as potential antidiabetic and antimicrobial agents. Thein vivoeffect on total serum glucose concentration, cholesterol and antioxidant activity was assessed in adult male albino Wister rats and compared to the reference drug glimperide. Promising results were observed for compound 5. The histopathological study confirms that compound 5 results in significant activity with liver maintenance. The antimicrobial activities were evaluated against several bacterial strains such as Salmonella typhimurium ATCC 25566, Bacillus cereus, Escherichia coli NRRN 3008, Pseudomonas aeruginosa ATCC 10145, Staphylococcus aureus ATCC 6538and fungi such as Rhizopus oligosporus, Mucor miehei and Asperillus niger. Compounds 4 and 5 showed a good inhibition of the bacterial zone compared to the reference drug cephradine. Finally, we suggest protein targets for these drugs based on computational analysis, and infer their activities from their predicted modes of binding using molecular modeling. The molecular modeling for compounds 4 and 5 resulted in improved docking scores and hydrogen bonding. The docking studies are in good agreement with the in vitro and in vivo studies.

  • 5. Bednarska, Joanna
    et al.
    Zalesny, Robert
    Tian, Guangjun
    Natarajan Arul, Murugan
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Ågren, Hans
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Bartkowiak, Wojciech
    Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones2017In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 22, no 10, article id 1643Article in journal (Refereed)
    Abstract [en]

    We have examined several approaches relying on the Polarizable Embedding (PE) scheme to predict optical band shapes for two chalcone molecules in methanol solution. The PE-TDDFT and PERI-CC2 methods were combined with molecular dynamics simulations, where the solute geometry was kept either as rigid, flexible or partly-flexible (restrained) body. The first approach, termed RBMD-PE-TDDFT, was employed to estimate the inhomogeneous broadening for subsequent convolution with the vibrationally-resolved spectra of the molecule in solution determined quantum-mechanically (QM). As demonstrated, the RBMD-PE-TDDFT/QM-PCM approach delivers accurate band widths, also reproducing their correct asymmetric shapes. Further refinement can be obtained by the estimation of the inhomogeneous broadening using the RBMD-PERI-CC2 method. On the other hand, the remaining two approaches (FBMD-PE-TDDFT and ResBMD-PE-TDDFT), which lack quantum-mechanical treatment of molecular vibrations, lead to underestimated band widths. In this study, we also proposed a simple strategy regarding the rapid selection of the exchange-correlation functional for the simulations of vibrationally-resolved one-and two-photon absorption spectra based on two easy-to-compute metrics.

  • 6.
    Chen, Yujie
    et al.
    Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, State Key Lab Met Matrix Composites, Shanghai 200240, Peoples R China..
    Chen, Chi
    Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, State Key Lab Met Matrix Composites, Shanghai 200240, Peoples R China..
    Rehman, Hafeez Ur
    Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, State Key Lab Met Matrix Composites, Shanghai 200240, Peoples R China..
    Zheng, Xu
    Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, State Key Lab Met Matrix Composites, Shanghai 200240, Peoples R China..
    Li, Hua
    Shanghai Jiao Tong Univ, Collaborat Innovat Ctr Adv Ship & Dee Sea Explora, Shanghai 200240, Peoples R China..
    Liu, Hezhou
    Shanghai Jiao Tong Univ, Collaborat Innovat Ctr Adv Ship & Dee Sea Explora, Shanghai 200240, Peoples R China..
    Hedenqvist, Mikael S.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology.
    Shape-Memory Polymeric Artificial Muscles: Mechanisms, Applications and Challenges2020In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 25, no 18, article id 4246Article, review/survey (Refereed)
    Abstract [en]

    Shape-memory materials are smart materials that can remember an original shape and return to their unique state from a deformed secondary shape in the presence of an appropriate stimulus. This property allows these materials to be used as shape-memory artificial muscles, which form a subclass of artificial muscles. The shape-memory artificial muscles are fabricated from shape-memory polymers (SMPs) by twist insertion, shape fixation via T(m)or T-g, or by liquid crystal elastomers (LCEs). The prepared SMP artificial muscles can be used in a wide range of applications, from biomimetic and soft robotics to actuators, because they can be operated without sophisticated linkage design and can achieve complex final shapes. Recently, significant achievements have been made in fabrication, modelling, and manipulation of SMP-based artificial muscles. This paper presents a review of the recent progress in shape-memory polymer-based artificial muscles. Here we focus on the mechanisms of SMPs, applications of SMPs as artificial muscles, and the challenges they face concerning actuation. While shape-memory behavior has been demonstrated in several stimulated environments, our focus is on thermal-, photo-, and electrical-actuated SMP artificial muscles.

  • 7.
    Chinnapaiyan, Maheswari
    et al.
    Muthayammal Coll Arts & Sci, Dept Math, Rasipuram 637408, Tamil Nadu, India.;Arignar Anna Govt Arts Coll, PG & Res Dept Math, Namakkal 637002, Tamil Nadu, India..
    Selvam, Yashika
    Sri Sarada Coll Women Autonomous, Dept Phys, Salem 636016, Tamil Nadu, India..
    Bassyouni, Fatma
    Natl Res Ctr, Dept Nat & Microbial Prod, Cairo 12662, Egypt..
    Ramu, Mathammal
    Muthayammal Coll Arts & Sci, Dept Math, Rasipuram 637408, Tamil Nadu, India..
    Sakkaraiveeranan, Chandrasekar
    Arignar Anna Govt Arts Coll, PG & Res Dept Math, Namakkal 637002, Tamil Nadu, India..
    Samickannian, Aravindan
    Govt Arts Coll Autonomous, Dept Phys, Salem 636007, Tamil Nadu, India..
    Govindan, Gobi
    Govt Arts Coll Autonomous, Dept Phys, Salem 636007, Tamil Nadu, India..
    Palaniswamy, Matheswaran
    Govt Arts Coll Autonomous, Dept Chem, Salem 636007, Tamil Nadu, India..
    Ramamurthy, Uthrakumar
    Govt Arts Coll Autonomous, Dept Phys, Salem 636007, Tamil Nadu, India..
    Abdel-Rehim, Mohamed
    KTH, School of Engineering Sciences (SCI), Applied Physics, Materials and Nanophysics.
    Nanotechnology, Green Synthesis and Biological Activity Application of Zinc Oxide Nanoparticles Incorporated Argemone Mxicana Leaf Extract2022In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 27, no 5, article id 1545Article in journal (Refereed)
    Abstract [en]

    Nanomaterial is a rapidly growing area that is used to create a variety of new materials and nanotechnology applications from medical, pharmaceuticals, chemical, mechanical, electronics and several environmental industries including physical, chemical and biological nanoparticles are very important in our daily life. Nanoparticles with leaf extract from the healthy plant are important in the area of research using biosynthesis methods. Because of it's used as an environmentally ecofriendly, other than traditional physical and chemical strategies. In particular, biologically synthesized nanoparticles have become a key branch of nanotechnology. The present work presents a synthesis of zinc oxide nanoparticles using an extract from the Argemone leaf Mexicana. Biosynthetic nanoparticles are characterized by X-ray diffraction (XRD), Ultraviolet visible (UV-vis) spectroscopy analysis, a Fourier Transform Infrared Spectroscopy analysis (FTIR) and a scanning electron microcopy (SEM), X-ray analysis with dispersive energy (EDAX). XRD is used to examine the crystalline size of zinc oxide nanoparticles. The FTIR test consists in providing evidence of the presence of targeted teams. UV is used for optical properties and calculates the energy of the bandwidth slot. The scanning microscope emission reveals the morphology of the surface and the energy dispersive X-ray analysis confirms the basic composition of zinc oxide nanoparticles. It is found that zinc nanoparticles are capable of achieving high anti-fungal efficacy and therefore have a high potential antimicrobial activity of ZnO NPs, like antibacterial and high antioxidant. Zinc Oxide nanoparticles from the Argemone Mexicana leaf extract have several antimicrobial applications, such as medical specialty, cosmetics, food, biotechnology, nano medicine and drug delivery system. ZnO nanoparticles are important because they provide many practical applications in industry. The most important use of nanoparticles of ZnO would be strong antibacterial and antioxidant activity with a simple and efficient biosynthesis method may be used for future work applications.

  • 8.
    Das, Oisik
    et al.
    Luleå Univ Technol, Dept Engn Sci & Math, S-97187 Luleå, Sweden..
    Capezza, Antonio Jose
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Polymeric Materials.
    Mårtensson, Julia
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology.
    Dong, Yu
    Neisiany, Rasoul Esmaeely
    Pelcastre, Leonardo
    Jiang, Lin
    Xu, Qiang
    Olsson, Richard T.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Polymeric Materials.
    Hedenqvist, Mikael S.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Polymeric Materials.
    The Effect of Carbon Black on the Properties of Plasticised Wheat Gluten Biopolymer2020In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 25, no 10, p. 2279-Article in journal (Refereed)
    Abstract [en]

    Wheat gluten biopolymers generally become excessively rigid when processed without plasticisers, while the use of plasticisers, on the other hand, can deteriorate their mechanical properties. As such, this study investigated the effect of carbon black (CB) as a filler into glycerol-plasticised gluten to prepare gluten/CB biocomposites in order to eliminate the aforementioned drawback. Thus, biocomposites were manufactured using compression moulding followed by the determination of their mechanical, morphological, and chemical properties. The filler content of 4 wt% was found to be optimal for achieving increased tensile strength by 24%, and tensile modulus by 268% along with the toughness retention based on energy at break when compared with those of glycerol-plasticised gluten. When reaching the filler content up to 6 wt%, the tensile properties were found to be worsened, which can be ascribed to excessive agglomeration of carbon black at the high content levels within gluten matrices. Based on infrared spectroscopy, the results demonstrate an increased amount of beta -sheets, suggesting the formation of more aggregated protein networks induced by increasing the filler contents. However, the addition of fillers did not improve fire and water resistance in such bionanocomposites owing to the high blend ratio of plasticiser to gluten.

  • 9. Diaz-Alvarez, Alba E.
    et al.
    Mesas-Sanchez, Laura
    Dinér, Peter
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry. Uppsala University, Sweden.
    Access to Optically Pure beta-Hydroxy Esters via Non-Enzymatic Kinetic Resolution by a Planar-Chiral DMAP Catalyst2014In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 19, no 9, p. 14273-14291Article in journal (Refereed)
    Abstract [en]

    The development of new approaches to obtain optically pure beta-hydroxy esters is an important area in synthetic organic chemistry since they are precursors of other high value compounds. Herein, the kinetic resolution of racemic beta-hydroxy esters using a planar-chiral DMAP derivative catalyst is presented. Following this procedure, a range of aromatic beta-hydroxy esters was obtained in excellent selectivities (up to s = 107) and high enantiomeric excess (up to 99% ee). Furthermore, the utility of the present method was demonstrated in the synthesis of (S)-3-hydroxy-N-methyl-3-phenylpropanamide, a key intermediate for bioactive molecules such as fluoxetine, tomoxetine or nisoxetine, in its enantiomerically pure form.

  • 10.
    Franchi, Daniele
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry. Univ Firenze, Dipartimento Chim Ugo Schiff, Via Lastruccia 13, I-50019 Sesto Fiorentino, Italy.;CNR Ist Chim Composti Organometall CNR ICCOM, Via Madonna Piano 10, I-50019 Sesto Fiorentino, Italy..
    Calamante, Massimo
    Univ Firenze, Dipartimento Chim Ugo Schiff, Via Lastruccia 13, I-50019 Sesto Fiorentino, Italy.;CNR Ist Chim Composti Organometall CNR ICCOM, Via Madonna Piano 10, I-50019 Sesto Fiorentino, Italy..
    Coppola, Carmen
    Univ Siena, R2ES Lab, Dipartimento Biotecnol Chim & Farm, Via A Moro 2, I-53100 Siena, Italy.;Consorzio Sviluppo Sistemi Grande Interfase, CSGI, Via Lastruccia 3, I-50019 Sesto Fiorentino, Italy..
    Mordini, Alessandro
    Univ Firenze, Dipartimento Chim Ugo Schiff, Via Lastruccia 13, I-50019 Sesto Fiorentino, Italy.;CNR Ist Chim Composti Organometall CNR ICCOM, Via Madonna Piano 10, I-50019 Sesto Fiorentino, Italy..
    Reginato, Gianna
    CNR Ist Chim Composti Organometall CNR ICCOM, Via Madonna Piano 10, I-50019 Sesto Fiorentino, Italy..
    Sinicropi, Adalgisa
    CNR Ist Chim Composti Organometall CNR ICCOM, Via Madonna Piano 10, I-50019 Sesto Fiorentino, Italy.;Univ Siena, R2ES Lab, Dipartimento Biotecnol Chim & Farm, Via A Moro 2, I-53100 Siena, Italy.;Consorzio Sviluppo Sistemi Grande Interfase, CSGI, Via Lastruccia 3, I-50019 Sesto Fiorentino, Italy..
    Zani, Lorenzo
    CNR Ist Chim Composti Organometall CNR ICCOM, Via Madonna Piano 10, I-50019 Sesto Fiorentino, Italy..
    Synthesis and Characterization of New Organic Dyes Containing the Indigo Core2020In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 25, no 15, p. 3377-Article in journal (Refereed)
    Abstract [en]

    A new series of symmetrical organic dyes containing an indigo central core decorated with different electron donor groups have been prepared, starting from Tyrian Purple and using the Pd-catalyzed Stille-Migita coupling process. The effect of substituents on the spectroscopic properties of the dyes has been investigated theoretically and experimentally. In general, all dyes presented intense light absorption bands, both in the blue and red regions of the visible spectrum, conferring them a bright green color in solution. Using the same approach, an asymmetrically substituted D-A-pi-A green dye, bearing a triarylamine electron donor and the cyanoacrylate acceptor/anchoring group, has been synthesized for the first time and fully characterized, confirming that spectroscopic and electrochemical properties are consistent with a possible application in dye-sensitized solar cells (DSSC).

  • 11. García-Gallego, Sandra
    et al.
    Franci, Gianluigi
    Falanga, Annarita
    Gómez, Rafael
    Folliero, Veronica
    Galdiero, Stefania
    de la Mata, Francisco Javier
    Galdiero, Massimiliano
    Function Oriented Molecular Design: Dendrimers as Novel Antimicrobials.2017In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 22, no 10, article id E1581Article in journal (Refereed)
    Abstract [en]

    In recent years innovative nanostructures are attracting increasing interest and, among them, dendrimers have shown several fields of application. Dendrimers can be designed and modified in plentiful ways giving rise to hundreds of different molecules with specific characteristics and functionalities. Biomedicine is probably the field where these molecules find extraordinary applicability, and this is probably due to their multi-valency and to the fact that several other chemicals can be coupled to them to obtain desired compounds. In this review we will describe the different production strategies and the tools and technologies for the study of their characteristics. Finally, we provide a panoramic overview of their applications to meet biomedical needs, especially their use as novel antimicrobials.

  • 12.
    Ghalambaz, Mohammad
    et al.
    Ton Duc Thang University.
    Mansouri Mehryan, Seyed Abdollah
    Islamic Azad University, Yasooj.
    Ayoubi Ayoubloo, Kasra
    Shahid Chamran University of Ahvaz.
    El Kadri, Mohamad
    Université Ferhat Abbas Sétif-1; Centre Scientifique et Technique du Bâtiment.
    Hajjar, Ahmad
    Université de Lyon.
    Younis, Obai
    Department of Mechanical Engineering, College of Engineering at Wadi Addwaser, Prince Sattam Bin Abdulaziz University.
    Saffari Pour, Mohsen
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Hulme-Smith, Christopher
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Process.
    Thermal Energy Storage and Heat Transfer of Nano-Enhanced Phase Change Material (NePCM) in a Shell and Tube Thermal Energy Storage (TES) Unit with a Partial Layer of Eccentric Copper Foam2021In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 26, no 5, article id 1491Article in journal (Refereed)
    Abstract [en]

    Thermal energy storage units conventionally have the drawback of slow charging response. Thus, heat transfer enhancement techniques are required to reduce charging time. Using nanoadditives is a promising approach to enhance the heat transfer and energy storage response time of materials that store heat by undergoing a reversible phase change, so-called phase change materials. In the present study, a combination of such materials enhanced with the addition of nanometer-scale graphene oxide particles (called nano-enhanced phase change materials) and a layer of a copper foam is proposed to improve the thermal performance of a shell-and-tube latent heat thermal energy storage (LHTES) unit filled with capric acid. Both graphene oxide and copper nanoparticles were tested as the nanometer-scale additives. A geometrically nonuniform layer of copper foam was placed over the hot tube inside the unit. The metal foam layer can improve heat transfer with an increase of the composite thermal conductivity. However, it suppressed the natural convection flows and could reduce heat transfer in the molten regions. Thus, a metal foam layer with a nonuniform shape can maximize thermal conductivity in conduction-dominant regions and minimize its adverse impacts on natural convection flows. The heat transfer was modeled using partial differential equations for conservations of momentum and heat. The finite element method was used to solve the partial differential equations. A backward differential formula was used to control the accuracy and convergence of the solution automatically. Mesh adaptation was applied to increase the mesh resolution at the interface between phases and improve the quality and stability of the solution. The impact of the eccentricity and porosity of the metal foam layer and the volume fraction of nanoparticles on the energy storage and the thermal performance of the LHTES unit was addressed. The layer of the metal foam notably improves the response time of the LHTES unit, and a 10% eccentricity of the porous layer toward the bottom improved the response time of the LHTES unit by 50%. The presence of nanoadditives could reduce the response time (melting time) of the LHTES unit by 12%, and copper nanoparticles were slightly better than graphene oxide particles in terms of heat transfer enhancement. The design parameters of the eccentricity, porosity, and volume fraction of nanoparticles had minimal impact on the thermal energy storage capacity of the LHTES unit, while their impact on the melting time (response time) was significant. Thus, a combination of the enhancement method could practically reduce the thermal charging time of an LHTES unit without a significant increase in its size.

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  • 13.
    Ghalambaz, Mohammad
    et al.
    Ton Duc Thang University.
    Mehryan, Seyed Abdollah Mansouri
    Islamic Azad University.
    Hajjar, Ahmad
    Université de Lyon.
    Younis, Obai
    Prince Sattam Bin Abdulaziz University; University of Khartoum.
    Sheremet, Mikhail
    Tomsk State University.
    Saffari Pour, Mohsen
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Process. Shahid Bahonar University of Kerman.
    Hulme-Smith, Christopher
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Process.
    Phase-Transition Thermal Charging of a Channel-Shape Thermal Energy Storage Unit: Taguchi Optimization Approach and Copper Foam Inserts2021In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 26, article id 1235Article in journal (Refereed)
    Abstract [en]

    Thermal energy storage is a technique that has the potential to contribute to future energy grids to reduce fluctuations in supply from renewable energy sources. The principle of energy storage is to drive an endothermic phase change when excess energy is available and to allow the phase change to reverse and release heat when energy demand exceeds supply. Unwanted charge leakage and low heat transfer rates can limit the effectiveness of the units, but both of these problems can be mitigated by incorporating a metal foam into the design of the storage unit. This study demonstrates the benefits of adding copper foam into a thermal energy storage unit based on capric acid enhanced by copper nanoparticles. The volume fraction of nanoparticles and the location and porosity of the foam were optimized using the Taguchi approach to minimize the charge leakage expected from simulations. Placing the foam layer at the bottom of the unit with the maximum possible height and minimum porosity led to the lowest charge time. The optimum concentration of nanoparticles was found to be 4 vol.%, while the maximu possible concentration was 6 vol.%. The use of an optimized design of the enclosure and the optimum fraction of nanoparticles led to a predicted charging time for the unit that was approximately 58% shorter than that of the worst design. A sensitivity analysis shows that the height of the foam layer and its porosity are the dominant variables, and the location of the porous layer and volume fraction of nanoparticles are of secondary importance. Therefore, a well-designed location and size of a metal foam layer could be used to improve the charging speed of thermal energy storage units significantly. In such designs, the porosity and the placement-location of the foam should be considered more strongly than other factors.

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  • 14.
    Jamshidi, Mahboubeh
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Gardner, James M.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Copper(I) Iodide Thin Films: Deposition Methods and Hole-Transporting Performance2024In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 29, no 8, article id 1723Article, review/survey (Refereed)
    Abstract [en]

    The pursuit of p-type semiconductors has garnered considerable attention in academia and industry. Among the potential candidates, copper iodide (CuI) stands out as a highly promising p-type material due to its conductivity, cost-effectiveness, and low environmental impact. CuI can be employed to create thin films with >80% transparency within the visible range (400–750 nm) and utilizing various low-temperature, scalable deposition techniques. This review summarizes the deposition techniques for CuI as a hole-transport material and their performance in perovskite solar cells, thin-film transistors, and light-emitting diodes using diverse processing methods. The preparation methods of making thin films are divided into two categories: wet and neat methods. The advancements in CuI as a hole-transporting material and interface engineering techniques hold promising implications for the continued development of such devices.

  • 15.
    Jimenez-Quero, Amparo
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Glycoscience. Univ Strasbourg, BioTeam ICPEES ECPM, UMR CNRS 7515, 25 Rue Becquerel, Strasbourg 67087, France..
    Pollet, Eric
    Univ Strasbourg, BioTeam ICPEES ECPM, UMR CNRS 7515, 25 Rue Becquerel, Strasbourg 67087, France..
    Averous, Luc
    Univ Strasbourg, BioTeam ICPEES ECPM, UMR CNRS 7515, 25 Rue Becquerel, Strasbourg 67087, France..
    Phalip, Vincent
    Univ Strasbourg, BioTeam ICPEES ECPM, UMR CNRS 7515, 25 Rue Becquerel, Strasbourg 67087, France.;Univ Lille, Univ Artois, Univ Littoral Cote Opale, EA 7394,ICV Inst Charles Viollette,INRA,ISA, F-59000 Lille, F-59000 Lille, France..
    Optimized Bioproduction of Itaconic and Fumaric Acids Based on Solid-State Fermentation of Lignocellulosic Biomass2020In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 25, no 5, article id 1070Article in journal (Refereed)
    Abstract [en]

    The bioproduction of high-value chemicals such as itaconic and fumaric acids (IA and FA, respectively) from renewable resources via solid-state fermentation (SSF) represents an alternative to the current bioprocesses of submerged fermentation using refined sugars. Both acids are excellent platform chemicals with a wide range of applications in different market, such as plastics, coating, or cosmetics. The use of lignocellulosic biomass instead of food resources (starch or grains) in the frame of a sustainable development for IA and FA bioproduction is of prime importance. Filamentous fungi, especially belonging to the Aspergillus genus, have shown a great capacity to produce these organic dicarboxylic acids. This study attempts to develop and optimize the SSF conditions with lignocellulosic biomasses using A. terreus and A. oryzae to produce IA and FA. First, a kinetic study of SSF was performed with non-food resources (wheat bran and corn cobs) and a panel of pH and moisture conditions was studied during fermentation. Next, a new process using an enzymatic cocktail simultaneously with SSF was investigated in order to facilitate the use of the biomass as microbial substrate. Finally, a large-scale fermentation process was developed for SSF using corn cobs with A. oryzae; this specific condition showed the best yield in acid production. The yields achieved were 0.05 mg of IA and 0.16 mg of FA per gram of biomass after 48 h. These values currently represent the highest reported productions for SSF from raw lignocellulosic biomass.

  • 16.
    Karimiyan, Hanieh
    et al.
    KTH, School of Engineering Sciences (SCI), Applied Physics. Univ Mazandaran, Dept Chem, Babol Sar 4741695447, Iran.
    Hadjmohammadi, Mohammad Reza
    Univ Mazandaran, Dept Chem, Babol Sar 4741695447, Iran..
    Laxman, Karthik
    KTH, School of Engineering Sciences (SCI), Applied Physics.
    Moein, Mohammad Mahdi
    Karolinska Univ Hosp, Dept Radiopharm, S-17176 Stockholm, Sweden..
    Dutta, Joydeep
    KTH, School of Engineering Sciences (SCI), Applied Physics.
    Abdel-Rehim, Mohamed
    KTH, School of Engineering Sciences (SCI), Applied Physics, Materials and Nanophysics. Department of Clinical Neuroscience, Centre for Psychiatry Research, Karolinska Institutet, SE-171 76 Stockholm, Sweden.
    Graphene Oxide/Polyethylene Glycol-Stick for Thin Film Microextraction of beta-Blockers from Human Oral Fluid by Liquid Chromatography-Tandem Mass Spectrometry2019In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 24, no 20Article in journal (Refereed)
    Abstract [en]

    A wooden stick coated with a novel graphene-based nanocomposite (Graphene oxide/polyethylene glycol (GO/PEG)) is introduced and investigated for its efficacy in solid phase microextraction techniques. The GO/PEG-stick was prepared and subsequently applied for the extraction of beta -blockers, acebutolol, and metoprolol in human oral fluid samples, which were subsequently detected by liquid chromatography tandem mass spectrometry (LC-MS/MS). Experimental parameters affecting the extraction protocol including sample pH, extraction time, desorption time, appropriate desorption solvent, and salt addition were optimized. Method validation for the detection from oral fluid samples was performed following FDA (Food and Drug Administration) guidelines on bioanalytical method validation. Calibration curves ranging from 5.0 to 2000 nmol L-1 for acebutolol and 25.0 to 2000 nmol L-1 for metoprolol were used. The values for the coefficient of determination (R-2) were found to be 0.998 and 0.996 (n = 3) for acebutolol and metoprolol, respectively. The recovery of analytes during extraction was 80.0% for acebutolol and 62.0% for metoprolol, respectively. The limit of detections (LODs) were 1.25, 8.00 nmol L-1 for acebutolol and metoprolol and the lower limit of quantifications (LLOQ) were 5.00 nmol L-1 for acebutolol and 25.0 nmol L-1 for metoprolol. Validation experiments conducted with quality control (QC) samples demonstrated method accuracy between 80.0% to 97.0% for acebutolol and from 95.0% to 109.0% for metoprolol. The inter-day precision for QC samples ranged from 3.6% to 12.9% for acebutolol and 9.5% to 11.3% for metoprolol. Additionally, the GO/PEG-stick was demonstrated to be reusable, with the same stick observed to be viable for more than 10 extractions from oral fluid samples.

  • 17. Kim, Hyung Min
    et al.
    Song, Yanxue
    Hyun, Gyu Hwan
    Long, Nguyen Phuoc
    Park, Jeong Hill
    Hsieh, Yves S. Y.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Glycoscience.
    Kwon, Sung Won
    Characterization and Antioxidant Activity Determination of Neutral and Acidic Polysaccharides from Panax Ginseng C. A. Meyer2020In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 25, no 4, article id 791Article in journal (Refereed)
    Abstract [en]

    Panax ginseng (P. ginseng) is the most widely consumed herbal plant in Asia and is well-known for its various pharmacological properties. Many studies have been devoted to this natural product. However, polysaccharide’s components of ginseng and their biological effects have not been widely studied. In this study, white ginseng neutral polysaccharide (WGNP) and white ginseng acidic polysaccharide (WGAP) fractions were purified from P. ginseng roots. The chemical properties of WGNP and WGAP were investigated using various chromatography and spectroscopy techniques, including high-performance gel permeation chromatography, Fourier-transform infrared spectroscopy, and high-performance liquid chromatography with an ultra-violet detector. The antioxidant, anti-radical, and hydrogen peroxide scavenging activities were evaluated in vitro and in vivo using Caenorhabditis elegans as the model organism. Our in vitro data by ABTS (2,2′-azino-bis-(3-ethylbenzothiazoline-6-sulfonic acid), reducing power, ferrous ion chelating, and hydroxyl radical scavenging activity suggested that the WGAP with significantly higher uronic acid content and higher molecular weight exhibits a much stronger antioxidant effect as compared to that of WGNP. Similar antioxidant activity of WGAP was also confirmed in vivo by evaluating internal reactive oxygen species (ROS) concentration and lipid peroxidation. In conclusion, WGAP may be used as a natural antioxidant with potent scavenging and metal chelation properties.

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  • 18. Klein, Michael
    et al.
    Krainz, Karin
    Redwan, Itedale Namro
    Dinér, Peter
    Grøtli, Morten
    Synthesis of chiral 1,4-disubstituted-1,2,3-triazole derivatives from amino acids2009In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 14, no 12, p. 5124-Article in journal (Refereed)
  • 19.
    Kosina, Pavel
    et al.
    Palacky Univ, Fac Med & Dent, Dept Med Chem & Biochem, Hnevotinska 3, Olomouc 77515, Czech Republic..
    Paloncyova, Marketa
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Palacky Univ, Fac Sci, Dept Phys Chem, Reg Ctr Adv Technol & Mat, Tr 17 Listopadu 12, Olomouc 77146, Czech Republic..
    Svobodova, Alena Rajnochova
    Palacky Univ, Fac Med & Dent, Dept Med Chem & Biochem, Hnevotinska 3, Olomouc 77515, Czech Republic..
    Zalesak, Bohumil
    Univ Hosp Olomouc, Dept Plast & Aesthet Surg, IP Pavlova 6, Olomouc 77900, Czech Republic..
    Biedermann, David
    Acad Sci Czech Republ, Inst Microbiol, Lab Biotransformat, Videnska 1083, Prague 14220, Czech Republic..
    Ulrichova, Jitka
    Palacky Univ, Fac Med & Dent, Dept Med Chem & Biochem, Hnevotinska 3, Olomouc 77515, Czech Republic..
    Vostalova, Jitka
    Palacky Univ, Fac Med & Dent, Dept Med Chem & Biochem, Hnevotinska 3, Olomouc 77515, Czech Republic..
    Dermal Delivery of Selected Polyphenols from Silybum marianum. Theoretical and Experimental Study2019In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 24, no 1, article id 61Article in journal (Refereed)
    Abstract [en]

    Silymarin is a well-known standardized extract from the seeds of milk thistle (Silybum marianum L., Asteraceae) with a pleiotropic effect on human health, including skin anticancer potential. Detailed characterization of flavonolignans properties affecting interactions with human skin was of interest. The partition coefficients log P-ow of main constitutive flavonolignans, taxifolin and their respective dehydro derivatives were determined by a High Performance Liquid Chromatography (HPLC) method and by mathematical (in silico) approaches in n-octanol/water and model lipid membranes. These parameters were compared with human skin intake ex vivo. The experimental log P-ow values for individual diastereomers were estimated for the first time. The replacement of n-octanol with model lipid membranes in the theoretical lipophilicity estimation improved the prediction strength. During transdermal transport, all the studied compounds permeated the human skin ex vivo; none of them reached the acceptor liquid. Both experimental/theoretical tools allowed the studied polyphenols to be divided into two groups: low (taxifolin, silychristin, silydianin) vs. high (silybin, dehydrosilybin, isosilybin) lipophilicity and skin intake. In silico predictions can be usefully applied for estimating general lipophilicity trends, such as skin penetration or accumulation predictions. However, the theoretical models cannot yet provide the dermal delivery differences of compounds with very similar physico-chemical properties; e.g., between diastereomers.

  • 20. Kosychova, L.
    et al.
    Karalius, Antanas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry.
    Staniulyte, Z.
    Sirutkaitis, R. A.
    Palaima, A.
    Laurynenas, A.
    Anusevičius, Ž.
    New 1-(3-nitrophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepines: Synthesis and computational study2015In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 20, no 4, p. 5392-5408Article in journal (Refereed)
    Abstract [en]

    Triazole derivatives constitute an important group of heterocyclic compounds have have been the subject of extensive study in the recent past. These compounds have shown a wide range of biological and pharmacological activities. In this work, new fused tricyclic 1-(3-nitrophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]-benzodiazepines have been synthesized by the thermal cyclization of N′-(2,3-dihydro-1H-1,5-benzodiazepin-4-yl)-3-nitrobenzohydrazides. After screening ethanol, toluene and 1-butanol as solvents, butanol-1 was found to be the best choice for the cyclization reaction in order to obtain the highest yields of tricyclic derivatives. The chemical structures of the synthesized compounds were elucidated by the analysis of their IR, 1H- and 13C-NMR spectral data. For tentative rationalization of the reaction processes, the global and local reactivity indices of certain compounds, taking part in the reaction pathway, were assessed by means of quantum mechanical calculations using the conceptual density functional theory (DFT) approach. This work could be useful for the synthesis of new heterocyclic compounds bearing a fused triazole ring.

  • 21.
    Lindberg, Jakob
    et al.
    Oncopeptides AB, Vastra Tradgardsgatan 15, SE-11153 Stockholm, Sweden..
    Nilvebrant, Johan
    KTH, School of Biotechnology (BIO), Centres, Albanova VinnExcellence Center for Protein Technology, ProNova. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Protein Science, Protein Technology. KTH, Centres, Science for Life Laboratory, SciLifeLab.
    Nygren, Per-Åke
    KTH, School of Biotechnology (BIO), Centres, Albanova VinnExcellence Center for Protein Technology, ProNova. KTH, Centres, Science for Life Laboratory, SciLifeLab.
    Lehmann, Fredrik
    Oncopeptides AB, Vastra Tradgardsgatan 15, SE-11153 Stockholm, Sweden..
    Progress and Future Directions with Peptide-Drug Conjugates for Targeted Cancer Therapy2021In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 26, no 19, article id 6042Article, review/survey (Refereed)
    Abstract [en]

    We review drug conjugates combining a tumor-selective moiety with a cytotoxic agent as cancer treatments. Currently, antibody-drug conjugates (ADCs) are the most common drug conjugates used clinically as cancer treatments. While providing both efficacy and favorable tolerability, ADCs have limitations due to their size and complexity. Peptides as tumor-targeting carriers in peptide-drug conjugates (PDCs) offer a number of benefits. Melphalan flufenamide (melflufen) is a highly lipophilic PDC that takes a novel approach by utilizing increased aminopeptidase activity to selectively increase the release and concentration of cytotoxic alkylating agents inside tumor cells. The only other PDC approved currently for clinical use is Lu-177-dotatate, a targeted form of radiotherapy combining a somatostatin analog with a radionuclide. It is approved as a treatment for gastroenteropancreatic neuroendocrine tumors. Results with other PDCs combining synthetic analogs of natural peptide ligands with cytotoxic agents have been mixed. The field of drug conjugates as drug delivery systems for the treatment of cancer continues to advance with the application of new technologies. Melflufen provides a paradigm for rational PDC design, with a targeted mechanism of action and the potential for deepening responses to treatment, maintaining remissions, and eradicating therapy-resistant stem cells.

  • 22.
    Liu, Min
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Surface and Corrosion Science. University of Science and Technology Beijing, National Center for Materials Service Safety.
    Jin, Ying
    University of Science and Technology Beijing, National Center for Materials Service Safety.
    Pan, Jinshan
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Surface and Corrosion Science.
    Leygraf, Christofer
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Surface and Corrosion Science.
    Co-adsorption of H2O, OH, and Cl on aluminum and intermetallic surfaces and its effects on the work function studied by DFT calculations2019In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 24, no 23Article in journal (Refereed)
    Abstract [en]

    The energetics of adsorption of H2O layers and H2O layers partially replaced with OH or Cl on an Al(111) surface and on selected surfaces of intermetallic phases, Mg2Si and Al2Cu, was studied by first-principle calculations using the density function theory (DFT). The results show that H2O molecules tended to bind to all investigated surfaces with an adsorption energy in a relatively narrow range, between -0.8 eV and -0.5 eV, at increased water coverage. This can be explained by the dominant role of networks of hydrogen bonds at higher H2O coverage. On the basis of the work function, the calculated Volta potential data suggest that both intermetallic phases became less noble than Al(111); also, the Volta potential difference was larger than 1 V when the coverage of the Cl-containing ad-layer reached one monolayer. The energetics of H2O dissociation and substitution by Cl as well as the corresponding work function of each surface were also calculated. The increase in the work function of the Al(111) surface was attributed to the oxidation effect during H2O adsorption, whereas the decrease of the work function for the Mg2Si(111)-Si surface upon H2O adsorption was explained by atomic and electronic rearrangements in the presence of H2O and Cl.

  • 23.
    Lucco Castello, Federico
    et al.
    KTH, School of Electrical Engineering and Computer Science (EECS), Electrical Engineering, Space and Plasma Physics.
    Tolias, Panagiotis
    KTH, School of Electrical Engineering and Computer Science (EECS), Electrical Engineering, Space and Plasma Physics.
    Theoretical Estimate of the Glass Transition Line of Yukawa One-Component Plasmas2021In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 26, no 3, article id 669Article in journal (Refereed)
    Abstract [en]

    The mode coupling theory of supercooled liquids is combined with advanced closures to the integral equation theory of liquids in order to estimate the glass transition line of Yukawa one-component plasmas from the unscreened Coulomb limit up to the strong screening regime. The present predictions constitute a major improvement over the current literature predictions. The calculations confirm the validity of an existing analytical parameterization of the glass transition line. It is verified that the glass transition line is an approximate isomorphic curve and the value of the corresponding reduced excess entropy is estimated. Capitalizing on the isomorphic nature of the glass transition line, two structural vitrification indicators are identified that allow a rough estimate of the glass transition point only through simple curve metrics of the static properties of supercooled liquids. The vitrification indicators are demonstrated to be quasi-universal by an investigation of hard sphere and inverse power law supercooled liquids. The straightforward extension of the present results to bi-Yukawa systems is also discussed.

  • 24.
    Moein, Mohammad Mahdi
    et al.
    Karolinska Univ Hosp, Dept Radiopharm, S-17176 Stockholm, Sweden..
    Abdel-Rehim, Abbi
    Univ Manchester, Fac Sci & Engn, Manchester M13 9PL, Lancs, England..
    Abdel-Rehim, Mohamed
    KTH, School of Engineering Sciences (SCI), Applied Physics. Karolinska Inst, Karolinska Hosp, Ctr Psychiat Res, Dept Clin Neurosci, S-17176 Stockholm, Sweden..
    Recent Applications of Molecularly Imprinted Sol-Gel Methodology in Sample Preparation2019In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 24, no 16, article id 2889Article, review/survey (Refereed)
    Abstract [en]

    Due to their selectivity and chemical stability, molecularly imprinted polymers have attracted great interest in sample preparation. Imprinted polymers have been applied for the extraction and the enrichment of different sorts of trace analytes in biological and environmental samples before their analysis. Additionally, MIPs are utilized in various sample preparation techniques such as SPE, SPME, SBSE and MEPS. Nevertheless, molecularly imprinted polymers suffer from thermal (stable only up to 150 degrees C) and mechanical stability issues, improper porosity and poor capacity. The sol-gel methodology as a promising alternative to address these limitations allowing the production of sorbents with controlled porosity and higher surface area. Thus the combination of molecularly imprinted technology and sol-gel technology can create influential materials with high selectivity, high capacity and high thermal stability. This work aims to present an overview of molecularly imprinted sol-gel polymerization methods and their applications in analytical and bioanalytical fields.

  • 25.
    Osella, Silvio
    et al.
    Chemical and Biological Systems Simulation Lab, Centre of New Technologies, University of Warsaw, Banacha 2c, 02-097 Warsaw, Poland.
    Paloncyova, Marketa
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science, Palacký University Olomouc, 17. listopadu 12, 771 46 Olomouc, Czech Republic.
    Sahi, Maryam
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Knippenberg, Stefan
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science, Palacký University Olomouc, 17. listopadu 12, 771 46 Olomouc, Czech Republic; Theory Lab, Hasselt University, Agoralaan Building D, 3590 Diepenbeek, Belgium.
    Influence of Membrane Phase on the Optical Properties of DPH2020In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 25, no 18, article id 4264Article in journal (Refereed)
    Abstract [en]

    The fluorescent molecule diphenylhexatriene (DPH) has been often used in combination with fluorescence anisotropy measurements, yet little is known regarding the non-linear optical properties. In the current work, we focus on them and extend the application to fluorescence, while paying attention to the conformational versatility of DPH when it is embedded in different membrane phases. Extensive hybrid quantum mechanics/molecular mechanics calculations were performed to investigate the influence of the phase- and temperature-dependent lipid environment on the probe. Already, the transition dipole moments and one-photon absorption spectra obtained in the liquid ordered mixture of sphingomyelin (SM)-cholesterol (Chol) (2:1) differ largely from the ones calculated in the liquid disordered DOPC and solid gel DPPC membranes. Throughout the work, the molecular conformation in SM:Chol is found to differ from the other environments. The two-photon absorption spectra and the ones obtained by hyper-Rayleigh scattering depend strongly on the environment. Finally, a stringent comparison of the fluorescence anisotropy decay and the fluorescence lifetime confirm the use of DPH to gain information upon the surrounding lipids and lipid phases. DPH might thus open the possibility to detect and analyze different biological environments based on its absorption and emission properties.

  • 26.
    Praveena, Rangasamy
    et al.
    Department of Chemistry, Bannari Amman Institute of Technology, Sathyamangalam 638401, India.
    Balasankar, Athinarayanan
    Department of Physics, Gobi Arts & Science College, Gobichettipalayam 638453, India.
    Aruchamy, Kanakaraj
    School of Chemical Engineering, Yeungnam University, Gyeongsan 38541, Republic of Korea.
    Oh, Taehwan
    School of Chemical Engineering, Yeungnam University, Gyeongsan 38541, Republic of Korea.
    Polisetti, Veerababu
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Polymeric Materials. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Centres, Wallenberg Wood Science Center.
    Ramasundaram, Subramaniyan
    School of Chemical Engineering, Yeungnam University, Gyeongsan 38541, Republic of Korea.
    Anbazhakan, Kandasamy
    Department of Physics, Gobi Arts & Science College, Gobichettipalayam 638453, India.
    Structural Activity and HAD Inhibition Efficiency of Pelargonidin and Its Glucoside—A Theoretical Approach2022In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 27, no 22, article id 8016Article in journal (Refereed)
    Abstract [en]

    Anthocyanins are an important pharmaceutical ingredient possessing diet regulatory, antioxidant, anticancer, antidiabetic, anti-obesity, antimicrobial, and anti-inflammatory properties. Pelargonidin is an important anthocyanin-based orange-red flavonoid compound used in drugs for treating hypoglycemia, retinopathy, skeletal myopathy, etc. The main sources of pelargonidin are strawberries and food products with red pigmentation. There is a lack of evidence for supporting its use as an independent supplement. In the present study, pelargonidin and pelargonidin-3-O-glucoside are studied for their structural properties using quantum chemical calculations based on density functional theory. The results confirmed that the parent compound and its glycosylated derivative acted as good electron donors. Electrostatic potential, frontier molecular orbitals, and molecular descriptor analyses also substantiated their electron donating properties. Furthermore, based on the probability, a target prediction was performed for pelargonidin and pelargonidin-3-O-glucoside. Hydroxyacyl-coenzyme A dehydrogenase was chosen as an enzymatic target of interest, since the presence work focuses on glucuronidated compounds and their efficacy over diabetes. Possible interactions between these compounds and a target with nominable binding energies were also evaluated. Further, the structural stability of these two compounds were also analyzed using a molecular dynamics simulation.

  • 27.
    Rasheed, Faiza
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Polymeric Materials.
    Markgren, Joel
    Swedish Univ Agr Sci, Dept Plant Breeding, Box 101, SE-23053 Alnarp, Sweden..
    Hedenqvist, Mikael S.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Polymeric Materials.
    Johansson, Eva
    Modeling to Understand Plant Protein Structure-Function Relationships-Implications for Seed Storage Proteins2020In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 25, no 4, article id 873Article, review/survey (Refereed)
    Abstract [en]

    Proteins are among the most important molecules on Earth. Their structure and aggregation behavior are key to their functionality in living organisms and in protein-rich products. Innovations, such as increased computer size and power, together with novel simulation tools have improved our understanding of protein structure-function relationships. This review focuses on various proteins present in plants and modeling tools that can be applied to better understand protein structures and their relationship to functionality, with particular emphasis on plant storage proteins. Modeling of plant proteins is increasing, but less than 9% of deposits in the Research Collaboratory for Structural Bioinformatics Protein Data Bank come from plant proteins. Although, similar tools are applied as in other proteins, modeling of plant proteins is lagging behind and innovative methods are rarely used. Molecular dynamics and molecular docking are commonly used to evaluate differences in forms or mutants, and the impact on functionality. Modeling tools have also been used to describe the photosynthetic machinery and its electron transfer reactions. Storage proteins, especially in large and intrinsically disordered prolamins and glutelins, have been significantly less well-described using modeling. These proteins aggregate during processing and form large polymers that correlate with functionality. The resulting structure-function relationships are important for processed storage proteins, so modeling and simulation studies, using up-to-date models, algorithms, and computer tools are essential for obtaining a better understanding of these relationships.

  • 28.
    Rostami, Jowan
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Fibre Technology.
    Mathew, A. P.
    Edlund, Ulrica
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Polymer Technology.
    Zwitterionic acetylated cellulose nanofibrils2019In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 24, no 17, article id 3147Article in journal (Refereed)
    Abstract [en]

    A strategy is devised to synthesize zwitterionic acetylated cellulose nanofibrils (CNF). The strategy included acetylation, periodate oxidation, Schiff base reaction, borohydride reduction, and a quaternary ammonium reaction. Acetylation was performed in glacial acetic acid with a short reaction time of 90 min, yielding, on average, mono-acetylated CNF with hydroxyl groups available for further modification. The products from each step were characterized by FTIR spectroscopy, ζ-potential, SEM-EDS, AFM, and titration to track and verify the structural changes along the sequential modification route.

  • 29.
    Sivaperumal, Vignesh Raj
    et al.
    PSG Coll Technol, Dept Biomed Engn, Coimbatore 641004, India..
    Mani, Rajkumar
    PSG Coll Arts & Sci, Dept Phys, Coimbatore 641014, India..
    Polisetti, Veerababu
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Polymeric Materials. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Centres, Wallenberg Wood Science Center.
    Aruchamy, Kanakaraj
    Yeungnam Univ, Sch Chem Engn, Gyongsan 38541, South Korea..
    Oh, Taehwan
    Yeungnam Univ, Sch Chem Engn, Gyongsan 38541, South Korea..
    One-Pot Hydrothermal Preparation of Hydroxyapatite/Zinc Oxide Nanorod Nanocomposites and Their Cytotoxicity Evaluation against MG-63 Osteoblast-like Cells2023In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 28, no 1, article id 345Article in journal (Refereed)
    Abstract [en]

    In the present study, HAp-ZnO nanorod nanocomposites were successfully prepared using a customized hydrothermal reactor and studied for their compatibility against MG-63 osteoblast-like cells. The crystallinity, morphology, presence of chemical elements, and surface area properties were studied by XRD (X-ray diffraction), FE-SEM (field emission scanning electron microscopy), TEM (transmission electron microscopy), EDS (energy dispersive spectrum) and N-2 adsorption/desorption isotherm techniques, respectively. Further, the mechanical strength and thermal analysis were carried out using the nanoindentation method and thermogravimetric/differential scanning calorimeter (TG/DSC) methods, respectively. Moreover, in vitro biocompatibility studies for the prepared samples were carried out against human osteosarcoma cell lines (MG-63). The crystalline nature of the samples without any impurity phases was notified from XRD results. The formation of composites with the morphology of nanorods and the presence of desired elements in the intended ratio were verified using FE-SEM and EDS spectra, respectively. The TG/DSC results revealed the improved thermal stability of the HAp matrix, promoted by the reinforcement of the ZnO nanorods. The nanoindentation study ensured a significant enhancement in the mechanical stability of the prepared composite material. Finally, it demonstrated that the HAp matrix's mechanical strength and thermal stability were improved by the reinforcement of ZnO, and the cytotoxicity evaluation affirmed the biocompatible nature of the biomimetic hydroxyapatite in the composite.

  • 30.
    Stenström, Patrik
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Coating Technology.
    Andrén, Oliver C. J.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Malkoch, Michael
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Coating Technology.
    Fluoride-promoted esterification (FPE) chemistry: A robust route to Bis-MPA dendrons and their postfunctionalization2016In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 21, no 3, article id 366Article in journal (Refereed)
    Abstract [en]

    Bifunctional dendrons based on 2,2-bis(methylol)propionic acid (bis-MPA) are highly desirable scaffolds for biomedical applications. This is due to their flawless nature and large and exact number of functional groups as well as being biodegradable and biocompatible. Herein, we describe a facile divergent growth approach to their synthesis from monobenzylated tetraethylene glycol and post functionalization utilizing fluoride-promoted esterification (FPE) chemistry protocols. The scaffolds, presenting selectively deprotectable hydroxyls in the periphery and at the focal point, were isolated on a multigram scale with excellent purity up to the fourth generation dendron with a molecular weight of 2346 Da in seven reactions with a total yield of 50%. The third generation dendron was used as a model compound to demonstrate its functionalizability. Selective deprotection of the dendron's focal point was achieved with an outstanding yield of 94%, and biotin as well as azido functionalities were introduced to its focal point and periphery, respectively, through FPE chemistry. Bulky disperse red dyes were clicked through CuAAC to the dendron's azido groups, giving a biotinylated dendron with multivalent dyes with a molecular weight of 6252 Da in a total yield of 37% in five reactions with an average yield of 82% starting from the third generation focally and peripherally protected dendron. FPE chemistry proved to be a superb improvement over previous protocols towards bis-MPA dendrons as high purity and yields were obtained with less toxic solvents and greatly improved monomer utilization.

  • 31.
    Stenström, Patrik
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Coating Technology.
    Fan, Yanmiao
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Coating Technology.
    Zhang, Yuning
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Coating Technology.
    Hutchinson, Daniel
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Coating Technology.
    Garcia-Gallego, Sandra
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Coating Technology. Department of Organic and Inorganic Chemistry, University of Alcalá, 28871 Madrid, Spain.
    Malkoch, Michael
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Coating Technology.
    UV-Cured Antibacterial Hydrogels Based on PEG and Monodisperse Heterofunctional Bis-MPA Dendrimers2021In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 26, no 8, p. 2364-Article in journal (Refereed)
    Abstract [en]

    Bacterial infections are one of the major threats to human health due to the raising crisis of antibiotic resistance. Herein, second generation antibacterial heterofunctional dendrimers based on 2,2-bis(methylol)propionic acid were synthesized. The dendrimers possessed six alkenes and 12 ammonium end-groups per molecule and were used to fabricate antibacterial hydrogels together with dithiol-functional polyethylene glycol (mol wt of 2, 6 and 10 kDa) as crosslinkers via thiol-ene chemistry. The network formation can be completed within 10 s upon UV-irradiation as determined by the stabilization of the storage modulus in a rheometer. The hydrogels swelled in aqueous media and could be functionalized with the N-hydroxysuccinimide ester of the dye disperse red 13, which allowed for visually studying the degradation of the hydrogels through the hydrolysis of the ester bonds of the dendritic component. The maximum swelling ratio of the gels was recorded within 4–8 h and the swelling ratios increased with higher molecular weight of the polyethylene glycol crosslinker. The gel formed with 10 kDa polyethylene glycol crosslinker showed the highest swelling ratio of 40 and good mechanical properties, with a storage modulus of 8 kPa. In addition, the hydrogels exhibited good biocompatibility towards both human fibroblasts and mouse monocytes, while showing strong antibacterial activity against both gram-positive and gram-negative bacteria.

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  • 32.
    Stenström, Patrik
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology.
    Manzanares, D.
    Zhang, Yuning
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology.
    Ceña, V.
    Malkoch, Michael
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology.
    Evaluation of amino-functional polyester dendrimers based on Bis-MPA as nonviral vectors for siRNA delivery2018In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 23, no 8, article id 2028Article in journal (Refereed)
    Abstract [en]

    Herein, we present the first evaluation of cationic dendrimers based on 2,2-bis(methylol)propionic acid (bis-MPA) as nonviral vectors for transfection of short interfering RNA (siRNA) in cell cultures. The study encompassed dendrimers of generation one to four (G1-G4), modified to bear 6-48 amino end-groups, where the G2-G4 proved to be capable of siRNA complexation and protection against RNase-mediated degradation. The dendrimers were nontoxic to astrocytes, glioma (C6), and glioblastoma (U87), while G3 and G4 exhibited concentration dependent toxicity towards primary neurons. The G2 showed no toxicity to primary neurons at any of the tested concentrations. Fluorescence microscopy experiments suggested that the dendrimers are highly efficient at endo-lysosomal escape since fluorescently labeled dendrimers were localized specifically in mitochondria, and diffuse cytosolic distribution of fluorescent siRNA complexed by dendrimers was observed. This is a desired feature for intracellular drug delivery, since the endocytic pathway otherwise transfers the drugs into lysosomes where they can be degraded without reaching their intended target. siRNA-transfection was successful in C6 and U87 cell lines using the G3 and G4 dendrimers followed by a decrease of approximately 20% of target protein p42-MAPK expression.

  • 33. Tandon, Biranche
    et al.
    Kamble, Prashant
    Olsson, Richard T.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Polymeric Materials.
    Blaker, Jonny J.
    Cartmell, Sarah H.
    Fabrication and Characterisation of Stimuli Responsive Piezoelectric PVDF and Hydroxyapatite-Filled PVDF Fibrous Membranes2019In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 24, no 10, article id 1903Article in journal (Refereed)
    Abstract [en]

    Poly(vinylidene fluoride) has attracted interest from the biomaterials community owing to its stimuli responsive piezoelectric property and promising results for application in the field of tissue engineering. Here, solution blow spinning and electrospinning were employed to fabricate PVDF fibres and the variation in resultant fibre properties assessed. The proportion of piezoelectric -phase in the solution blow spun fibres was higher than electrospun fibres. Fibre production rate was circa three times higher for solution blow spinning compared to electrospinning for the conditions explored. However, the solution blow spinning method resulted in higher fibre variability between fabricated batches. Fibrous membranes are capable of generating different cellular response depending on fibre diameter. For this reason, electrospun fibres with micron and sub-micron diameters were fabricated, along with successful inclusion of hydroxyapatite particles to fabricate stimuli responsive bioactive fibres.

  • 34. Valdés, A.
    et al.
    Garcia-Serna, E.
    Martínez-Abad, A.
    Vilaplana, Francisco
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Glycoscience.
    Jimenez, A.
    Garrigós, M. C.
    Gelatin-based antimicrobial films incorporating pomegranate (Punica granatum L.) seed juice by-product2020In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 25, no 1, article id 166Article in journal (Refereed)
    Abstract [en]

    Pomegranate (Punica granatum L.) seed juice by-product (PSP) was added as reinforcing and antimicrobial agent to fish gelatin (FG) films as a promising eco-friendly active material for food packaging applications. A complete linkage analysis of polysaccharides in PSP showed xylan and cellulose as main components. This residue showed also high total phenolic content and antioxidant activity. Three formulations were processed by adding PSP to FG (0, 10, 30 wt. %) by the casting technique, showing films with 10 wt. % of PSP the best performance. The addition of PSP decreased elongation at break and increased stiffness in the FG films, particularly for 30 wt. % loading. A good compatibility between FG and PSP was observed by SEM. No significant (p < 0.05) differences were obtained for barrier properties to oxygen and water vapour permeability compared to the control with the incorporation of PSP, whereas water resistance considerably increased and transparency values decreased (p < 0.05). High thermal stability of films and inhibition against S. aureus were observed. The addition of PSP at 10 wt. % into FG was shown as a potential strategy to maintain the integrity of the material and protect food against lipid oxidation, reducing huge amounts of pomegranate and fish wastes.

  • 35.
    Vorobyeva, Anzhelika
    et al.
    Uppsala Univ, Dept Immunol Genet & Pathol, S-75185 Uppsala, Sweden.;Natl Res Tomsk Polytech Univ, Res Ctr Oncotheranost, Res Sch Chem & Appl Biomed Sci, Tomsk 634050, Russia..
    Oroujeni, Maryam
    Uppsala Univ, Dept Immunol Genet & Pathol, S-75185 Uppsala, Sweden..
    Lindbo, Sarah
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Protein Science, Protein Technology.
    Hober, Sophia
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Protein Science, Protein Technology.
    Xu, Tianqi
    Uppsala Univ, Dept Immunol Genet & Pathol, S-75185 Uppsala, Sweden..
    Liu, Yongsheng
    Uppsala Univ, Dept Immunol Genet & Pathol, S-75185 Uppsala, Sweden..
    Rinne, Sara S.
    Uppsala Univ, Dept Med Chem, S-75123 Uppsala, Sweden..
    Garousi, Javad
    Uppsala Univ, Dept Immunol Genet & Pathol, S-75185 Uppsala, Sweden..
    Investigation of a Pharmacological Approach for Reduction of Renal Uptake of Radiolabeled ADAPT Scaffold Protein2020In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 25, no 19, article id 4448Article in journal (Refereed)
    Abstract [en]

    Albumin binding domain-Derived Affinity ProTeins (ADAPTs) are small (5 kDa) engineered scaffold proteins that are promising targeting agents for radionuclide-based imaging. A recent clinical study has demonstrated that radiolabeled ADAPTs can efficiently visualize human epidermal growth factor receptor 2 (HER2) expression in breast cancer using SPECT imaging. However, the use of ADAPTs directly labeled with radiometals for targeted radionuclide therapy is limited by their high reabsorption and prolonged retention of activity in kidneys. In this study, we investigated whether a co-injection of lysine or gelofusin, commonly used for reduction of renal uptake of radiolabeled peptides in clinics, would reduce the renal uptake of [Tc-99m]Tc(CO)(3)-ADAPT6 in NMRI mice. In order to better understand the mechanism behind the reabsorption of [Tc-99m]Tc(CO)(3)-ADAPT6, we included several compounds that act on various parts of the reabsorption system in kidneys. Administration of gelofusine, lysine, probenecid, furosemide, mannitol, or colchicine did not change the uptake of [Tc-99m]Tc(CO)(3)-ADAPT6 in kidneys. Sodium maleate reduced the uptake of [Tc-99m]Tc(CO)(3)-ADAPT6 to ca. 25% of the uptake in the control, a high dose of fructose (50 mmol/kg) reduced the uptake by ca. two-fold. However, a lower dose (20 mmol/kg) had no effect. These results indicate that common clinical strategies are not effective for reduction of kidney uptake of [Tc-99m]Tc(CO)(3)-ADAPT6 and that other strategies for reduction of activity uptake or retention in kidneys should be investigated for ADAPT6.

  • 36.
    Westerlund, Kristina
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Protein Science, Protein Engineering.
    Myrhammar, Anders
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Protein Science, Protein Engineering.
    Tano, Hanna
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Protein Science, Protein Engineering.
    Gestin, Maxime
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Protein Science.
    Eriksson Karlström, Amelie
    KTH, School of Biotechnology (BIO), Centres, Albanova VinnExcellence Center for Protein Technology, ProNova. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Protein Science.
    Stability Enhancement of a Dimeric HER2-Specific Affibody Molecule through Sortase A-Catalyzed Head-to-Tail Cyclization2021In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 26, no 10, article id 2874Article in journal (Refereed)
    Abstract [en]

    Natural backbone-cyclized proteins have an increased thermostability and resistance towards proteases, characteristics that have sparked interest in head-to-tail cyclization as a method to stability-enhance proteins used in diagnostics and therapeutic applications, for example. In this proof-of principle study, we have produced and investigated a head-to-tail cyclized and HER2-specific Z(HER2:342) Affibody dimer. The sortase A-mediated cyclization reaction is highly efficient (>95%) under optimized conditions, and renders a cyclic Z(HER3:342)-dimer with an apparent melting temperature, T-m, of 68 degrees C, which is 3 degrees C higher than that of its linear counterpart. Circular dichroism spectra of the linear and cyclic dimers looked very similar in the far-UV range, both before and after thermal unfolding to 90 degrees C, which suggests that cyclization does not negatively impact the helicity or folding of the cyclic protein. The cyclic dimer had an apparent sub-nanomolar affinity (K-d similar to 750 pM) to the HER2-receptor, which is a similar to 150-fold reduction in affinity relative to the linear dimer (K-d similar to 5 pM), but the anti-HER2 Affibody dimer remained a high-affinity binder even after cyclization. No apparent difference in proteolytic stability was detected in an endopeptidase degradation assay for the cyclic and linear dimers. In contrast, in an exopeptidase degradation assay, the linear dimer was shown to be completely degraded after 5 min, while the cyclic dimer showed no detectable degradation even after 60 min. We further demonstrate that a site-specifically DyLight 594-labeled cyclic dimer shows specific binding to HER2-overexpressing cells. Taken together, the results presented here demonstrate that head-to-tail cyclization can be an effective strategy to increase the stability of an Affibody dimer.

  • 37.
    Wurm, Florian
    et al.
    Univ Innsbruck, Res Inst Text Chem & Text Phys, Rundfunkpl 4, A-6850 Dornbirn, Vorarlberg, Austria..
    Rietzler, Barbara
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Fibre Technology. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Centres, Wallenberg Wood Science Center.
    Pham, Tung
    Univ Innsbruck, Res Inst Text Chem & Text Phys, Rundfunkpl 4, A-6850 Dornbirn, Vorarlberg, Austria..
    Bechtold, Thomas
    Univ Innsbruck, Res Inst Text Chem & Text Phys, Rundfunkpl 4, A-6850 Dornbirn, Vorarlberg, Austria..
    Multivalent Ions as Reactive Crosslinkers for Biopolymers: a Review2020In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 25, no 8, article id 1840Article, review/survey (Refereed)
    Abstract [en]

    Many biopolymers exhibit a strong complexing ability for multivalent ions. Often such ions form ionic bridges between the polymer chains. This leads to the formation of ionic cross linked networks and supermolecular structures, thus promoting the modification of the behavior of solid and gel polymer networks. Sorption of biopolymers on fiber surfaces and interfaces increases substantially in the case of multivalent ions, e.g., calcium being available for ionic crosslinking. Through controlled adsorption and ionic crosslinking surface modification of textile fibers with biopolymers can be achieved, thus altering the characteristics at the interface between fiber and surrounding matrices. A brief introduction on the differences deriving from the biopolymers, as their interaction with other compounds, is given. Functional models are presented and specified by several examples from previous and recent studies. The relevance of ionic crosslinks in biopolymers is discussed by means of selected examples of wider use.

  • 38.
    Zander, Thomas
    et al.
    Helmholtz Zentrum Geesthacht, Inst Mat Res, Ctr Mat & Costal Res, Max Planck Str 1, D-21502 Geesthacht, Germany..
    Garamus, Vasil M.
    Helmholtz Zentrum Geesthacht, Inst Mat Res, Ctr Mat & Costal Res, Max Planck Str 1, D-21502 Geesthacht, Germany..
    Dédinaité, Andra
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Surface and Corrosion Science. RISE Res Inst Sweden, Div Biosci & Mat, SE-11486 Stockholm, Sweden..
    Claesson, Per M.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Surface and Corrosion Science. RISE Res Inst Sweden, Div Biosci & Mat, SE-11486 Stockholm, Sweden..
    Beldowski, Piotr
    UTP Univ Sci & Technol, Inst Math & Phys, Al Kaliskiego 7, PL-85796 Bydgoszcz, Poland..
    Gorny, Krzysztof
    Univ Silesia Katowice, Fac Sci & Technol, 75 Pulku Piechoty 1A, PL-41500 Chorzow, Poland..
    Dendzik, Zbigniew
    Univ Silesia Katowice, Fac Sci & Technol, 75 Pulku Piechoty 1A, PL-41500 Chorzow, Poland..
    Wieland, D. C. Florian
    Helmholtz Zentrum Geesthacht, Inst Mat Res, Ctr Mat & Costal Res, Max Planck Str 1, D-21502 Geesthacht, Germany..
    Willumeit-Roemer, Regine
    Helmholtz Zentrum Geesthacht, Inst Mat Res, Ctr Mat & Costal Res, Max Planck Str 1, D-21502 Geesthacht, Germany..
    Influence of the Molecular Weight and the Presence of Calcium Ions on the Molecular Interaction of Hyaluronan and DPPC2020In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 25, no 17, article id 3907Article in journal (Refereed)
    Abstract [en]

    Hyaluronan is an essential physiological bio macromolecule with different functions. One prominent area is the synovial fluid which exhibits remarkable lubrication properties. However, the synovial fluid is a multi-component system where different macromolecules interact in a synergetic fashion. Within this study we focus on the interaction of hyaluronan and phospholipids, which are thought to play a key role for lubrication. We investigate how the interactions and the association structures formed by hyaluronan (HA) and 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) are influenced by the molecular weight of the bio polymer and the ionic composition of the solution. We combine techniques allowing us to investigate the phase behavior of lipids (differential scanning calorimetry, zeta potential and electrophoretic mobility) with structural investigation (dynamic light scattering, small angle scattering) and theoretical simulations (molecular dynamics). The interaction of hyaluronan and phospholipids depends on the molecular weight, where hyaluronan with lower molecular weight has the strongest interaction. Furthermore, the interaction is increased by the presence of calcium ions. Our simulations show that calcium ions are located close to the carboxylate groups of HA and, by this, reduce the number of formed hydrogen bonds between HA and DPPC. The observed change in the DPPC phase behavior can be attributed to a local charge inversion by calcium ions binding to the carboxylate groups as the binding distribution of hyaluronan and 1,2-dipalmitoyl-sn-glycero-3-phosphocholine is not changed.

  • 39. Zhang, M.
    et al.
    Song, Ce
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Tian, Y.
    Comprehensive theoretical studies on the reaction of 1-bromo-3,3,3- trifluoropropene with OH free radicals2013In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 18, no 7, p. 7873-7885Article in journal (Refereed)
    Abstract [en]

    The potential energy surfaces (PES) for the reaction of 1-bromo-3,3,3- trifluoropropene (CF3CHCBrH) with hydroxyl (OH) free radicals is probed theoretically at the CCSD/aug-cc-pVDZ//B3LYP/6-311++G(d,p) level of theory. All the possible stationary and first-order saddle points along the reaction paths were verified by the vibrational analysis. The calculations account for all the product channels. Based on the calculated CCSD/aug-cc-pVDZ potential energy surface, the possible reaction mechanism is discussed. Six distinct reaction pathways of 1-bromo-3,3,3-trifluoropropene (BTP) with OH are investigated. The geometries, reaction enthalpies and energy barriers are determined. Canonical transition-state theory with Wigner tunneling correction was used to predict the rate constants for the temperature range of 290-3,000 K without any artificial adjustment, and the computed rate constants for elementary channels can be accurately fitted with three-parameter Arrhenius expressions. OH addition reaction channel and the H atom abstraction channels related to the carbon-carbon double bond are found to be the main reaction channels for the reaction of 1-bromo-3,3,3-trifluoropropene (CF3CHCBrH) with hydroxyl (OH) free radicals while the products leading to CF3CHCH + BrOH and COHF 2CHCBrH + F play a negligible role.

  • 40.
    Zohdi, Zeynab
    et al.
    KTH, School of Engineering Sciences (SCI), Applied Physics. Karolinska Inst, Dept Clin Neurosci, Ctr Psychiat Res, SE-17176 Solna, Sweden ; Univ Bu Ali Sina, Dept Chem, Hamadan 65174, Iran.
    Hashemi, Mahdi
    Univ Bu Ali Sina, Dept Chem, Hamadan 65174, Iran..
    Uheida, Abdusalam
    KTH, School of Engineering Sciences (SCI), Applied Physics.
    Moein, Mohammad Mahdi
    Karolinska Inst, Dept Clin Neurosci, Ctr Psychiat Res, SE-17176 Solna, Sweden..
    Abdel-Rehim, Mohamed
    KTH, School of Engineering Sciences (SCI), Applied Physics, Materials and Nanophysics. Karolinska Inst, Dept Clin Neurosci, Ctr Psychiat Res, SE-17176 Solna, Sweden Dept Appl Phys, SE-16440 Stockholm, Sweden..
    Graphene Oxide Tablets for Sample Preparation of Drugs in Biological Fluids: Determination of Omeprazole in Human Saliva for Liquid Chromatography Tandem Mass Spectrometry2019In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 24, no 7, article id 1191Article in journal (Refereed)
    Abstract [en]

    In this study, a novel sort of sample preparation sorbent was developed, by preparing thin layer graphene oxide tablets (GO-Tabs) utilizing a mixture of graphene oxide and polyethylene glycol on a polyethylene substrate. The GO-Tabs were used for extraction and concentration of omeprazole (OME) in human saliva samples. The determination of OME was carried out using liquid chromatography-tandem mass spectrometry (LC-MS/MS) under gradient LC conditions and in the positive ion mode (ESI+) with mass transitions of m/z 346.3 -> 198.0 for OME and m/z 369.98 -> 252.0 for the internal standard. Standard calibration for the saliva samples was in the range of 2.0-2000 nmol L-1. Limits of detection and quantification were 0.05 and 2.0 nmol L-1, respectively. Method validation showed good method accuracy and precision; the inter-day precision values ranged from 5.7 to 8.3 (%RSD), and the accuracy of determinations varied from -11.8% to 13.3% (% deviation from nominal values). The extraction recovery was 60%, and GO-Tabs could be re-used for more than ten extractions without deterioration in recovery. In this study, the determination of OME in real human saliva samples using GO-Tab extraction was validated.

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