In silico evaluation of favipiravir-associated potential new drugs against polymerase enzyme of SARS-CoV-2.

ABSTRACT: Millions of lives have been lost to the deadly SARS-CoV-2 virus. Vaccines and antiviral drugs are essential scientific tools in combating viral infections. This in silico study focused on the RdRp inhibitor favipiravir, exploring new analogs by substituting the fluorine atom on the pyrazine ring with both homocyclic and heterocyclic moieties. Initially, ADME and toxicity properties were assessed using SwissADME and ProTox-II online tools. Ligands L6 and L7 exhibited high bioavailability and drug-likeness compared to favipiravir. Subsequently, all new analogs were docked into the RdRp active site using AutoDock Vina, demonstrating high affinity compared to favipiravir. Based on optimal ADMET profiles and docking scores, ligands L4, L6, and L7 underw

SUBMITTER: Saira 

PROVIDER: S-EPMC11467532 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature