title: In silico approach towards designing virtual oligopeptides for HRSV.
abstract: HRSV (human respiratory syncytial virus) is a serious cause of lower respiratory tract illness in infants and young children. Designing inhibitors from the proteins involved in virus replication and infection process provides target for new therapeutic treatments. In the present study, in silico docking was performed using motavizumab as a template to design motavizumab derived oligopeptides for developing novel anti-HRSV agents. Additional simulations were conducted to study the conformational propensities of the oligopeptides and confirmed the hypothesis that the designed oligopeptide is highly flexible and capable of assuming stable confirmation. Our study demonstrated the best specific interaction of GEKKLVEAPKS oligopeptide for glycoprotein strain A among various screened oligopeptides. Encouraged by the results, we expect that the proposed scheme will provide rational choices for antibody reengineering which is useful for systematically identifying the possible ways to improve efficacy of existing antibody drugs.
authors.affiliation: DBT-Bioinformatics Centre, Computational Biology Lab, Department of Bioinformatics, Bharathiar University, Coimbatore, Tamil Nadu 641 046, India.
authors.forename: Ruchi
authors.initials: R
authors.lastname: Jain
authors.affiliation: DBT-Bioinformatics Centre, Computational Biology Lab, Department of Bioinformatics, Bharathiar University, Coimbatore, Tamil Nadu 641 046, India.
authors.forename: Shanmughavel
authors.initials: S
authors.lastname: Piramanayagam
mesh_terms: D000595:Amino Acid Sequence; D000596:Amino Acids / Q000378:metabolism; D000906:Antibodies / Q000378:metabolism; D061067:Antibodies, Monoclonal, Humanized / Q000737:chemistry / Q000494:pharmacology; D000998:Antiviral Agents / Q000737:chemistry* / Q000494:pharmacology*; D003198:Computer Simulation; D015195:Drug Design; D006023:Glycoproteins / Q000378:metabolism; D006801:Humans; D057927:Hydrophobic and Hydrophilic Interactions / Q000187:drug effects; D008958:Models, Molecular; D008969:Molecular Sequence Data; D009842:Oligopeptides / Q000737:chemistry* / Q000494:pharmacology*; D018113:Respiratory Syncytial Virus, Human / Q000187:drug effects*; D014584:User-Computer Interface
chemical_list: D000596:Amino Acids; D000906:Antibodies; D061067:Antibodies, Monoclonal, Humanized; D000998:Antiviral Agents; D006023:Glycoproteins; D009842:Oligopeptides; C506968:motavizumab