In silico design and pharmacokinetics investigation of some novel hepatitis C virus NS5B inhibitors: pharmacoinformatics approach

Abstract Background Hepatitis C virus (HCV) is a contagious disease that damages the liver over time, eventually leading to cirrhosis and death. Chronic HCV infection regarded as serious health problem worldwide, impacting up 3% of populace killing 300,000 people annually. Quick reproduction driven by non-structural protein 5B (NS5B), which possible target spot for development anti-HCV vaccines, causes genomic diversity. Sofosbuvir, new oral NS5B inhibitor, was recently licensed US Food Drug Administration cure HCV. Unfortunately, it has received lot attention due its financial concerns adverse effects. As result, there pressing need explore alternative treatments are both cost-effective free In this study, we used Pharmacoinformatics-based strategy identify design bioactive molecules NS5B. The simulation outcomes compared Sofosbuvir outcomes. Results Based on docking simulation, proposed have high-binding energies at range − 41.71 39.90 kcal/mol against 30.34 Sofosbuvir. Furthermore, when drug score 0.31 (31% performance), ADMET analysis lead compound demonstrates superior performance with 0.88 (88% performance). Conclusions findings revealed vary substantially in rankings FDA-approved enzyme 0.31, chosen ( 1c ) 0.88.