In Silico Design, Drug-Likeness and ADMET Properties Estimation of Some Substituted Thienopyrimidines as HCV NS3/4A Protease Inhibitors

Abstract

In this study, we established a QSAR model for studying the antiviral activity of substituted thienopyrimidines derivatives as HCV NS3/4A protease inhibitors. We engaged in random analysis to split the datasets. Statistically, a robust model was generated with R2, Q2, and R2pred values of 0.738, 0.637, and 0.692 respectively. The dependability of these models was verified by appropriate testing limits, and this model also met the Golbraikh and Tropsha standard model conditions. The data derived from the established model was employed in suggesting some promising inhibitors of HCV NS3/4A protease and the designed ligand were found to be excellently fixed when anchored with the target and it has the least binding energy of − 197.8 kcal/mol compared to the binding energy of reference ligand (Voxilaprevir) which is − 159.4 kcal/mol. Our analysis indicates that the designed molecules possess the required drug-likeness, bioavailability, synthetic accessibility, and ADMET features.