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Online Journal of Bioinformatics©
Volume 20(3):174-181, 2019.
Homology 3-D model for docking Hemagglutinin protein of influenza A (H1N1) virus binding ligand inhibitors
Yadav Pallavi, Mylliemngap Jones Baphilinia, Annipindi Eashwar, Bhattacharjee Atanu.
Bioinformatics Laboratory, Department of Biotechnology and Bioinformatics, Permanent Campus, North Eastern Hill University, Umshing, Shillong, India.
Pallavi Y, Baphilinia MJ, Eashwar A, Atanu B., Homology 3-D model for docking Hemagglutinin protein of influenza A (H1N1) virus binding ligand inhibitors, Onl J Bioinform., 20(3):174-181, 2019. Swine flu is currently a pandemic infectious disease caused by influenza A(H1N1) virus. The antigenic glycoprotein surface protein hemagglutinin binds the virus to monosaccharide sialic acid of target cells. A newly sequenced Hemagglutinin protein of influenza A virus (H1N1) was characterized In silico to deduce its structural information to identify potential drugs which might inhibit the protein. The 3-D structure of the protein was thus identified. Using drug data bank and NIST Standard Reference Database the 3-D structure of ligand was retrieved. QSAR with Molinspiration were tested against Amantadine, Oseltamivir, Zanamivir and Tamiflu. Amantadine an antiviral drug not used to treat swine flu and Tamiflu acid exhibited optimal docking energy with H1N1.
Keywords: influenza A (H1N1) virus, Homology modelling, docking, QSAR, ligand.