In Silico Evaluation of Natural Antiviral Compounds Targeting the RBM of SARSCoV-2 Spike Glycoprotein http://www.doi.org/10.26538/tjnpr/v7i10.23

Abstract

Emerging in Wuhan in December 2019, Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) has triggered a devastating global pandemic. In response to this crisis, considerable efforts have been dedicated to developing preventive and therapeutic approaches, including investigations into natural products that hold promise in combatting COVID-19. This study utilized computational methods to screen and identify six potential natural antiviral compounds with demonstrated efficacy against the SARS-CoV-2 spike glycoprotein. Molecular docking simulations were employed to predict and analyze the binding interactions between these selected natural compounds and the target protein. Factors such as binding affinity, interaction patterns, and structural compatibility within active sites were taken into account. The results revealed that some of the molecules exhibited positive binding, others didn’t bind at all, with possible interactions between them and the target protein. The computational evaluation obtained for these compounds call for further investigation to evaluate their potential as Spike glycoprotein inhibitors, presenting potential benefits in COVID-19 treatment. These findings contribute to the discovery of novel natural antiviral compounds for SARS-CoV-2, offering valuable leads for subsequent experimental validation and future drug design strategies in the ongoing battle against COVID-19.