Screening Asian Medicinal Plants for SARS-CoV-2 Inhibitors: A Computational Approach

SARS-CoV-2 led to deadly and adverse impacts in the recent outbreak in 2019 due to the lack of effective treatments. The current study aimed to evaluate the potential of antiviral compounds found in Asian medicinal plants for the inhibition of SARS-CoV-2's main protease and spike glycoprotein. An in-house library of 335 antiviral natural products was prepared from the selected medicinal plants. Following virtual screening of this library against the main protease and spike glycoprotein, top compounds were subjected to downstream analysis for evaluating druggability potential and toxicity analysis. Molecular dynamic simulations were performed to confirm the stability of interactions between the ligands and target proteins. Our analysis demonstrated 67 compounds as dual inhibitors, of which six compounds, including trans-delta-viniferin, trans-E-viniferin, 3,4-DHPEA-EDA (oleacein), oleuropein aglycone, lactucopicrin, and 11β, 13-dihydro lactucopicrin, fulfilled the drug-likeness, ADME, and toxicity tests. Out of these, Trans-delta-viniferin, Trans-E-viniferin, and 3,4-DHPEA-EDA (oleacein) showed the highest docking score, revealing a potential role as dual inhibitors. The MD simulation analysis of these lead compounds demonstrated stable interactions with the target proteins. Although additional experimental validations are necessary, our findings indicate that trans-delta-viniferin, trans-E-viniferin, and 3,4-DHPEA-EDA are promising novel dual inhibitors of two critical SARS-CoV-2 proteins.