Some FDA Approved drugs exhibit binding affinity as high as -16.0 kcal/mol against COVID-19 Main Protease (Mpro): A Molecular Docking Study
Shanmuga Subramanian S · 2020
Currently the new Coronavirus "COVID-19", also known as SARS-CoV-2, has infected nearly 3 million patients and nearly 200,000+ people have lost their lives due to this pandemic. There is an urgent need to find an antiviral agent that may slow down the spread of the virus. The aim of this study is to assess and evaluate some FDA Approved drugs as potential inhibitors for COVID-19 Main Protease (Mpro) (PDB code: 6LU7). This will be done by blind molecular docking using PyRx and Auto Vina software. The compounds Hydroxychloroquine and Remdesivir were used for comparative study. The binding energies obtained from the docking of 6LU7 with Midostaurin, Zafirlukast, Eluxadoline, Naldemedine, Netupitant, Pancuronium, Letermovir, Baloxavir marboxil, Tazemetostat, Telotristat ethyl, Zeaxanthin, Lutein, Deserpidine, Cefotetan, Procaine benzylpenicillin were -16, 15.6, -15.3, -15.2, -15.1, -14.8, -14.6, -14.5, -13.8, -13.2, -13.2, -12.4, -12.4 and -11.2 kcal/mol respectively . Therefore some of the drugs can be used in Clinical trials as they are purified compounds of known composition and among all of them are approved drugs,some of them are investigative drugs except Pancuronium. All these drugs should be evaluated for further use by conducting in vitro tests and if they are successful they should evaluated for further use in clinical trials against COVID-19 as they are readily available in the market.