in silico identification of some novel ketoamides as potential pan-genotypic hcv ns3/4a protease inhibitors with drug-likeness, pharmacokinetic adme profiles and synthetic accessibility predictions

Hepatitis c virus (hcv) infection promotes death rates worldwide. as a result, there is a constant need to improve current hcv therapy and produce new drugs. the ns3/a4 enzyme plays a critical role in the hcv entire lifespan and proliferation. consequently, inhibitors of the hcv ns3/a4 enzyme are a great spot to start exploring new drug candidates. in this study, the high throughput in silico screening of the pubchem database was used to analyze a set of ketoamides as hcv ns3/a4 enzyme inhibitors to find a novel potential drug as a lead candidate. to voxilaprevir as a reference medicine, our findings revealed that three hcv ns3/a4 protease inhibitors (pubchem cid: 44158040, 44158107, and 11479303) were identified as the best drugs for blocking hepatitis c virus ns3/a4 protease. the qsar was performed to study the relationships between the structural features of the targets and their binding affinity by developing statistical models. the reported compounds had a higher binding affinity for the target receptor than voxilaprevir, the reference drug. this study could be important in understanding the physicochemical and binding affinity of hcv ns3/a4 inhibitors in order to find new and improved hcv antiviral drugs.