Virtual Screening of Inhibitory Agents Against SARS-CoV2

Abstract

<div>Severe Acute Respiratory Syndrome (SARS-CoV2) infected about 93 million people and killed over two million worldwide. The disease transmits very quickly, therefore; due to its severity and widespread the World Health Organization has declared this menace as ‘Global Pandemic’. An urgent need was felt to manage this disease through aggressive and efficient research process all over the globe. That’s why drug re-purposing of 212 chemical entities (CEs) against SARS-COV2 was found to be one of the efficient ways in finding new indications of already discovered drugs amisdst of the discovery of a new drug. Results of this study revealed that out of 212 CEs, only Etodolac forms a hydrogen (H)-bond with a relatively low energy and active central fragment, demonstrating more significant interaction with SARS-CoV2 viral proteins. Other CEs exhibit good pharmacokinetics properties with the least acute toxicity through ADMET analysis. We also discovered other therapeutic applications of these CEs through Molinspiration. Etodolac, a non-steroidal anti-inflammatory drug forms H-bonding with 5.6 kcal/mol binding energy with active residues of this receptor. This drug created H-bonding with PHE326 and PRO328, with pyridine group, and was found more suitable to control SARS-CoV2.</div>