Computer Aided Docking Studies on Antiviral Drugs for Bird Flu

The Protein-Ligand interaction plays a significant role in structural based drug designing. The highly pathogenic influenza A virus subtype H5N1 virus is an emerging avian influenza virus that has been causing global concern as a potential pandemic threat. It is often referred to simply as "bird flu" or "avian influenza". In our research work we have taken influenza A virus H5N1 receptor. The receptor was docked to the commercially available drugs zanamivir and oseltamivir and the energy value obtained are as follows; zanamivir (-231.74) and oseltamivir (-243.74) using the HEX docking software. We tried to improve the binding efficiency and steric compatibility of zanamivir against N5N1 receptor. Several modifications were made to the probable functional groups which were interacting with the receptor molecule. Analogs of this drug molecule were prepared using ACD ChemSketch and docked using HeX docking software. Zanamivir analog 3 and oseltamivir analog 5 were detected with significant energy values and probable lead molecules. The Modified drugs was sketched using Chemsketch were found to be better than the conventional drugs available. Further from this work we can improve the steric compatibility and then ADME properties of the Analogs can be analyzed using Inslico ADME tools available.