Phytoconstitutents from Indian medicinal plants show therapeutic potential to combat COVID-19 by bind to SARS CoV-2 Main Protease (Mpro)

Abstract

Abstract Background The Coronavirus disease 2019 (COVID-19) is a viral respiratory infection caused by the novel and highly infectious severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) causing high mortality and morbidity globally. Currently, there is no approved medication for treating COVID-19. Phytoconstituents of Indian medicinal plants have potential for treating COVID-19 by targeting main protease potential of SARS-CoV-2. Methods and Design: Here the ability of 47 phytoconstituents from 20 plants to interact with the main protease (Mpro) of SARS-CoV-2 and reduce its activity has been investigated. The docking energy of the interaction was calculated by AutoDock software. Results We report Alliin (-12.61 Kcal/mol), Withanoside II & IV (-11.02 & 11.30 Kcal/mol) and 13-cis-β- carotene (-10.23 Kcal/ mol) shows strong binding with Mpro. Conclusion We have identified 11 potential phytoconstituents that bind to gamma variant of SCoV2 of which Cryptospirolepine is the most promising phytoconstituent. Further in vitro and in vivo studies will help in testing the usability of these compounds in tackling COVID-19.