Tag: Docking.

Abstract A quantitative structure-activity relationship (QSAR) and molecular docking study has been performed on a series of indole-5-carboxamides acting as hepatitis C virus inhibitors. In this case a significant correlation has been found between the anti-HCVpotencies and some physico chemical properties of the compounds, indicating that HCV inhibition potency of this series of compounds is controlled by hydrophobicity, polarizability, 3D Wiener index of the molecules and the number of nitrogen atoms present in themand that the 6-membered heterocyclic ring present in the molecule has added advantage. The validity of the correlation has been judgedby leave-one-out jackknife procedure and predicting the activity of some test compounds. Using the correlations obtained, some new compounds of high potency have been predicted in each series. A docking study using Molegro Virtual Docker has been performed on these predicted compounds to find their interactions with the receptor. It is observed that all the predicted compounds have better interaction energy and the docking score than the ligand complexed with the protein. [avf_view name="Article Addons" view-id="66d98451c48e3"]