Virtual Screening of Phytochemicals Targeting the Main Protease and Spike Protein of SARS-CoV-2: An In silico Approach

Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is an emerging virus responsible for the ongoing Disease 19 (COVID-19) pandemic. Despite advent of COVID-19 vaccines, pandemic fatigue still escalating as new SARS-CoV-2 variants emerge and vaccine shortages hit globally. Hence, drug repurposing remains alternative strategy to combat SARS-CoV-2. For centuries, plants have served natural reservoirs pharmacologically active compounds with minimal cytotoxicity promising antimicrobial antiviral activities. In this light, present study was undertaken virtually screen 33 phytochemicals across various cultivars against main protease (Mpro) Spike (S) protein using ADME analysis. 31 obeying Lipinski’s rules were subjected molecular docking AutoDock Vina. Docking scores determined by selecting best conformation protein-ligand complex that exhibited highest affinity. The identified withanone, licoflavone A, silibinin interact S at hACE2-binding site high binding energies. Similarly, myricitrin, naringenin, affinities substrate-binding pocket Mpro between domains I II. Interestingly, silibinin, withanone interacted both proteins in silico. Further, drug-likeness studies indicated be most readily bioavailable among three shortlisted ligands. Therefore, can regarded potential leads developing inhibitors mysterious virus. vitro investigations are further warranted prove their efficacy.