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Online Journal of Bioinformatics ©
Volume 13(2):192-201, 2012
Drug target H1N2 (swine influenza) and H5N2 (avian influenza):ligand structure design
Arun Sivan1, Stalin Antony2*, Appadurai Daniel Reegan2
1Regional medical Research Institute, ICMR, Port Blair and 2Division of bioinformatics, Entomology Research Institute, Loyola College, Chennai, India.
Sivan A, Antony S, Reegan AD., Drug target H1N2 (swine influenza) and H5N2 (avian influenza): ligand structure design, Online J Bioinform., 13(2):192-201, 2012. Molecular targets for H1N2 and H5N2 were identified and three dimensional structure of the target was developed using SWISS-MODEL automated protein structure homology-modeling server; modeled structure validated with RAMPAGE Server. The results of the Ramchandaran plot indicated the ranges: H1N2: 97% and H5N2:100%. Structural comparisons of the protein targets were performed using TOPMATCH tool to find out whether same ligand could be used for both Swine influenza (H1N2) and Avian influenza (H5N2). Docking analysis was carried out using suitable ligand molecules (Oseltamivir and Salicylic acid); both ligands were combined and generated a Denova ligand which showed more binding capacity.
Keywords: Avian influenza; Denova ligand; Docking analysis; Oseltamivir; Salicylic acid; Structural comparisons; structure validation; Swine influenza.