title: In silico modeling and experimental evidence of coagulant protein interaction with precursors for nanoparticle functionalization.
abstract: 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 Si60 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.
authors.affiliation: a Environmental Microbiology , School of Biotechnology, Royal Institute of Technology (KTH) , Stockholm , 10691 , Sweden.
authors.forename: Chuka
authors.initials: C
authors.lastname: Okoli
authors.forename: Selvaraj
authors.initials: S
authors.lastname: Sengottaiyan
authors.forename: N
authors.initials: N
authors.lastname: Arul Murugan
authors.forename: Asalapuram R
authors.initials: AR
authors.lastname: Pavankumar
authors.forename: Hans
authors.initials: H
authors.lastname: Agren
authors.forename: Gunaratna
authors.initials: G
authors.lastname: Kuttuva Rajarao
mesh_terms: D000595:Amino Acid Sequence; D001780:Blood Coagulation Tests; D003029:Coagulants / Q000737:chemistry* / Q000378:metabolism; D008024:Ligands; D058185:Magnetite Nanoparticles / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D008969:Molecular Sequence Data; D053758:Nanoparticles / Q000737:chemistry* / Q000378:metabolism; D010936:Plant Extracts / Q000737:chemistry; D011485:Protein Binding; D055503:Protein Multimerization; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism; D013499:Surface Properties; D064028:Tracheophyta / Q000737:chemistry
chemical_list: D003029:Coagulants; D008024:Ligands; D058185:Magnetite Nanoparticles; D010936:Plant Extracts; D011506:Proteins