TY - JOUR ID - 148357 TI - 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 JO - Advanced Journal of Chemistry, Section A JA - AJCA LA - en SN - 2645-7768 AU - Ejeh, Stephen AU - Uzairu, Adamu AU - Shallangwa, Gideon Adamu AU - Abechi, Stephen Eyije AU - Ibrahim, Muhammad Tukur AD - Department of Chemistry, Faculty of Physical Science, Ahmadu Bello University, P.M.B. 1044, Zaria, Kaduna State, Nigeria Y1 - 2022 PY - 2022 VL - 5 IS - 3 SP - 197 EP - 207 KW - Structure-based design KW - HCV NS3/A4 protease KW - Drug-likeness KW - In silico approach DO - 10.22034/ajca.2022.329332.1302 N2 - 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. UR - http://www.ajchem-a.com/article_148357.html L1 - http://www.ajchem-a.com/article_148357_faf1df9a23378cfafe99d02a85ada380.pdf ER -