Rapid structure based identification of potential Covid-19 main protease inhibitors

Abstract

“India fights Corona”, proclaims the media. ‘Stay home’, ‘social distancing’, ‘lock down’ are the phrases ringing in every home. The Corona pandemic has drawn the attention of many scientists to fight against the virus. We report herein, a set of newly identified molecules which can presumably act as potential inhibitors of Covid-19 main protease. A fast mode approach using a combinatorial structure based strategy which includes high throughput virtual screening, molecular docking, water map calculations and data base search was applied to identify these molecules. The PDB structures, 5R82, 6Y2G were used as the basis for this study. Data bases viz., Enamine, Drug Bank, Natural product, Specs and few antiviral drugs were used for screening. Water map analysis yielded insights into the design of more potential molecules. Considering the need of the hour, this study may help in the discovery and development of anti-viral drugs against Covid-19.