Deciphering covid-19 enigma by targeting sars-cov-2 main protease using in-silico approaches

ABSTRACT

Covid-19 pandemic has enforced the entire scientific community to work together and find a solution for the adversity the whole world is facing. This has called for immediate actions, and the most common point of discussion and rapid way to tackle this is to repurpose the previously approved molecules and check their activity against this virus. The role of computational techniques has paved the way for rapid screening of molecules so as to provide us an insight on to designing drugs to inhibit this virus. Our group has screened the Dug bank database containing 8696 molecules. These molecules were screened using three tired molecular docking protocol. We utilized 5R82 as our target structure for the main protease enzyme of SARS-CoV-2, as it was the best available structure in Protein Data Bank. After screening the database, we obtained 200 molecules having docking scores better than the standard molecules (Ritonavir and Lopinavir). Eventually, after detailed analysis, we selected three molecules DB02307, DB04226, and DB01713, for Molecular dynamics simulation study and also compared them with standard molecules. The results clearly show these molecules can potentially act as the main protease inhibitor either by further optimization or repurposing the drug. The wait for the drug continues, but the repurposing strategy surely reveals the ray of hope.