Molecular docking study involving bioactive natural compounds against SARS-CoV-2 proteins

Abstract

At the end of 2019, atypical cases of pneumonia accompanied by particular symptoms started being reported in the Chinese city of Wuhan. After a few weeks had passed, the aforementioned disease spread throughout China and became a global pandemic some months later. Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is the etiological agent of that atypical pneumonia, which has been named Coronavirus Disease 2019 (COVID-19). In an attempt to find an efficient therapy to either fight the spread of COVID-19 or to cure infected people from its tissue damages, researchers around the world have been studying several plants, herbs and natural products. These potential medicines have been used for therapeutic purposes throughout the years due to the great variety of bioactive compounds characterizing them. The present work aimed to perform virtual screenings by using AutoDock Vina software to execute molecular docking studies of tridimensional (3D) structures of well-known bioactive natural compounds against 24 SARS-CoV-2 proteins. We have analyzed energy scores (provided in -Kcal/mol) as well as ligand-protein intermolecular binding interactions. In vitro and in vivo assays should be furtherly conducted to corroborate with our findings and therefore validate chemical substances derived from plants and herbs, such as <i>Punica granatum</i>, <i>Centella asiatica</i> and <i>Solanum spp</i>., as promising drug candidates to either treat or prevent COVID-19.