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In silico modeling and experimental evidence of coagulant protein interaction with precursors for nanoparticle functionalization
KTH, School of Biotechnology (BIO), Industrial Biotechnology.
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), Industrial Biotechnology.
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2013 (English)In: Journal of Biomolecular Structure and Dynamics, ISSN 0739-1102, Vol. 31, no 10, 1182-1190 p.Article in journal (Refereed) Published
Abstract [en]

The design of novel protein-nanoparticle hybrid systems has applications in many fields of science ranging from biomedicine, catalysis, water treatment, etc. The main barrier in devising such tool is lack of adequate information or poor understanding of protein-ligand chemistry. Here, we establish a new strategy based on computational modeling for protein and precursor linkers that can decorate the nanoparticles. Moringa oleifera (MO2.1) seed protein that has coagulation and antimicrobial properties was used. Superparamagnetic nanoparticles (SPION) with precursor ligands were used for the protein-ligand interaction studies. The molecular docking studies reveal that there are two binding sites, one is located at the core binding site; tetraethoxysilane (TEOS) or 3-aminopropyl trimethoxysilane (APTES) binds to this site while the other one is located at the side chain residues where trisodium citrate (TSC) or Si-60 binds to this site. The protein-ligand distance profile analysis explains the differences in functional activity of the decorated SPION. Experimentally, TSC-coated nanoparticles showed higher coagulation activity as compared to TEOS- and APTES-coated SPION. To our knowledge, this is the first report on in vitro experimental data, which endorses the computational modeling studies as a powerful tool to design novel precursors for functionalization of nanomaterials; and develop interface hybrid systems for various applications.

Place, publisher, year, edition, pages
2013. Vol. 31, no 10, 1182-1190 p.
Keyword [en]
molecular docking, magnetic nanoparticle, Moringa oleifera, surface coating, coagulation activity, binding free energy
National Category
Nano Technology
URN: urn:nbn:se:kth:diva-94166DOI: 10.1080/07391102.2012.726534ISI: 000324002100014ScopusID: 2-s2.0-84884565897OAI: diva2:525683

QC 20131004. Updated from submitted to published.

Available from: 2012-05-09 Created: 2012-05-09 Last updated: 2013-10-18Bibliographically 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.
TRITA-BIO-Report, ISSN 1654-2312 ; 2012:8
National Category
Water Treatment Nano Technology
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)

QC 20120509

Available from: 2012-05-09 Created: 2012-05-05 Last updated: 2014-01-15Bibliographically approved

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Okoli, ChukaSengottiyan, SelvarajNatarajan Arul, MuruganPavankumar, Asalapuram RamachandÅgren, HansKuttuva Rajarao, Gunaratna
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