Computational Approach for Structure Based Drug Design from a Series of Natural Antiviral Compounds for Herpesviridae Family

Vipan Kumar Sohpal, Apurba

Abstract

Herpes simplex virus causes multiple infections through genetic and proteomic material. In current scenario broad spectrum antibiotic used to control and reduce the infection. This paper is the focus on the development of structure-based drug design for HHV infection that involves choosing the target proteins, visualizing the target structure, identifying the binding site, docking the ligands, and evaluating those using computational techniques. Homology modeling performs for Protein Database (PDb) structure of glycoprotein and DNA polymerase of HHV-I and II. On the basis of their known antiviral activity, twenty one natural molecules select for proposed drug. Finally, 15 molecules pass the Lipinski rule of five for ligand selection and best of that based on Ligand Efficiency, Binding Affinity and Inhibitory Constant propose for drug target.