Prediction of the ligands having the inhibitory activity against the HCV non-structural protein 5B polymerase

ObjectiveTo find similar compounds of rhodanine inhibitors of HCV non-structural protein 5B (NS5B) through exploring the PubChem database.MethodsWe used the data mining of these ligands and we studied molecular docking of these ligands with the enzyme HCV NS5B for knowing inhibitory activity. We used the the Knime software for the data mining and the USCF Chimera and Molecular Operating Environment for study the molecular docking.ResultsAs a result, the discovery was two new inhibitors of NS5B HCV, namely CID 211702 and CID 13752.ConclusionsTwo new ligands, CID 211702 and CID 13752, were discovered for the inhibition of the HCV and can be used to invent new medicines against the cancerous diseases.