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Dimerization of flocculent protein from Moringa oleifera: experimental evidence and in silico interpretation
KTH, School of Biotechnology (BIO), Environmental Microbiology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0185-5724
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
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(English)Article in journal (Refereed) Epub ahead of print
Abstract [en]

Many proteins exist in dimeric and other oligomeric forms to gain stability and functional advantages. In this study, the dimerization property of a coagulant protein (MO2.1) from Moringa oleifera seeds was addressed through laboratory experiments, protein-protein docking studies and binding free energy calculations. The structure of MO2.1 was predicted by homology modelling, while binding free energy and residues-distance profile analyses provided insight into the energetics and structural factors for dimer formation. Since the coagulation activities of the monomeric and dimeric forms of MO2.1 were comparable, it was concluded that oligomerization does not affect the biological activity of the protein.

National Category
Nano Technology
Identifiers
URN: urn:nbn:se:kth:diva-94179PubMedID: 23662981OAI: oai:DiVA.org:kth-94179DiVA: diva2:525708
Note

QP 2013

Available from: 2012-05-09 Created: 2012-05-09 Last updated: 2013-05-31Bibliographically approved
In thesis
1. Development of Protein-Functionalized Magnetic Iron Oxide Nanoparticles: Potential Application in Water Treatment
Open this publication in new window or tab >>Development of Protein-Functionalized Magnetic Iron Oxide Nanoparticles: Potential Application in Water Treatment
2012 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The treatment of water to make it safe for human consumption is a problem of immense concern, both in developing and developed countries. However, the production of clean water with chemicals as coagulants has several drawbacks associated with cost, health risks and complexity in sludge management. The application of nanotechnology in water treatment is a fast growing discipline proposed as an efficient alternative that will combat these hurdles. The aim of this thesis is to develop new water treatment strategies in a more eco-friendly manner based on a bottom-up approach using: (i) a natural coagulant protein from Moringa oleifera purified with nanoscale magnetic iron oxide nanoparticles for in situ treatment; and (ii) a protein-functionalized nanoparticle (MOCP-MNPs) system by means of binding the coagulant protein onto the nanoparticles in order to develop a potential reusable water treatment process.

Magnetic iron oxide nanoparticles with different surface chemistry have been prepared from co-precipitation in aqueous solution and (water-in-oil and oil-in-water) microemulsion methods.  

The prepared nanoparticles were studied in terms of size, morphology, magnetic behavior, structure, surface area including surface chemical structure and charges using different techniques such as TEM, VSM/SQUID, XRD, BET, FT-IR and zeta potential. The prepared nanoparticles exhibited a size ranging from 2-30 nm with superparamagnetic properties. The Moringa oleifera  coagulant protein (MOCP) with known molecular mass (6.5 kDa) was purified from the crude Moringa oleifera (MO) seed extracts using nanoparticles prepared from both methods. The obtained MOCP exhibits comparable coagulation activity with alum in terms of water turbidity removal, implying alternative replacement to chemical coagulants. This technique can be easily applied where natural materials are available locally.

Studies on the interaction between MOCP and surface modified nanoparticles were essential to understand the binding mechanism for the development of a protein-functionalized nanoparticle. Based on in silico investigation, the overall molecular docking studies reveal the interactions between protein-ligand complexes by electrostatic, van der Waals and hydrogen-bonding; which imply, that there are at least two binding sites is i.e. one located at the core binding site (TEOS and APTES ligand) while the other located at the side chain residues (TSC and Si60-OH).

This work underscores advancement in the development and use of MOCP-MNPs for potential water treatment. About 70% turbidity removal was achieved gravimetrically using MOCP-MNPs (60 min) in high and low turbid waters, whereas alum requires 180 min to reduce the turbidity especially in low turbid waters. The turbidity removal efficiency was enhanced by the use of MOCP-MNPs under the influence of an external magnetic field. More than 95% turbidity removal was achieved within 12 min in high and low turbid waters when MOCP-MNPs were used. The combination of natural coagulant protein and magnetic nanoparticles as well as the use of applied magnetic field enhanced the performance coagulating/flocculating properties in the water samples.

These results suggest a successful development of MOCP-MNPs as demonstrated in the regeneration study. The data shown in this work represent novel potential water treatment strategies that could be cost-effective, simple, robust and environmentally friendly whilst utilizing biocompatible materials. 

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2012. x, 71 p.
Series
TRITA-BIO-Report, ISSN 1654-2312 ; 2012:8
National Category
Water Treatment Nano Technology
Identifiers
urn:nbn:se:kth:diva-94025 (URN)978-91-7501-311-4 (ISBN)
Public defence
2012-05-25, Conference hall D3, Lindstedtsvägen 5, KTH, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

QC 20120509

Available from: 2012-05-09 Created: 2012-05-05 Last updated: 2014-01-15Bibliographically approved
2. Nutraceuticals based computational medicinal chemistry
Open this publication in new window or tab >>Nutraceuticals based computational medicinal chemistry
2013 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

In recent years, the edible biomedicinal products called nutraceuticals have been becoming more popular among the pharmaceutical industries and the consumers. In the process of developing nutraceuticals, in silico approaches play an important role in structural elucidation, receptor-ligand interactions, drug designing etc., that critically help the laboratory experiments to avoid biological and financial risk. In this thesis, three nutraceuticals possessing antimicrobial and anticancer activities have been studied. Firstly, a tertiary structure was elucidated for a coagulant protein (MO2.1) of Moringa oleifera based on homology modeling and also studied its oligomerization that is believed to interfere with its medicinal properties. Secondly, the antimicrobial efficiency of a limonoid from neem tree called ‘azadirachtin’ was studied with a bacterial (Proteus mirabilis) detoxification agent, glutathione S-transferase, to propose it as a potent drug candidate for urinary tract infections. Thirdly, sequence specific binding activity was analyzed for a plant alkaloid called ‘palmatine’ for the purpose of developing intercalators in cancer therapy. Cumulatively, we have used in silico methods to propose the structure of an antimicrobial peptide and also to understand the interactions between protein and nucleic acids with these nutraceuticals.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2013. ix, 36 p.
Series
Trita-BIO-Report, ISSN 1654-2312 ; 2013:11
National Category
Bioinformatics (Computational Biology)
Identifiers
urn:nbn:se:kth:diva-122681 (URN)978-91-7501-806-5 (ISBN)
Presentation
2013-06-14, Seminarierum, Hus 10, Ruslagstullsbacken 15, Stockholm, 14:00 (English)
Opponent
Supervisors
Note

QC 20130531

Available from: 2013-05-31 Created: 2013-05-26 Last updated: 2013-05-31Bibliographically approved

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