In Silico Screening and Molecular Docking of Phytochemicals Against SARS-Cov-2 Main Protease: Prioritizing Leads For In Vitro Testing

Abstract

A particularly urgent need for safe and effective treatment medicines has been brought to light by the COVID-19 pandemic, which was caused by SARS-CoV-2. Because of their phytochemicals, medicinal plants have a long history of usage in traditional medicine and could serve as a suitable substitute due to their low toxicity and wide range of bioactivities. Using in silico screening and molecular docking, this study evaluates the inhibitory effect of 60 phytochemicals against SARS-CoV-2's major protease (Mpro), an enzyme necessary for virus replication. Potential candidates were identified by analyzing the chemicals' affinities, molecular interactions, and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties. Findings indicated that Quercetin, Curcumin and Epigallocatechin have potentially good binding affinities and good interaction patterns with Mpro and high gastrointestinal absorption and low predicted toxicity which suggested that they could be used in further animal-based in vitro studies. These phytochemicals are emphasized in the study as possible lead compounds in the development of new, plant-based antiviral agents against SARS-CoV-2 and the study shows the usefulness of computational methodology in speeding up early-stage drug discovery.