Identification of potent inhibitors of COVID-19 main protease by using In Silico methods

COVID-19 pandemic caused by a newly emerged coronavirus. This severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2) outbreak poses a serious public health risk. Also the global health concerns raised, because this viral infection spreads from person to person in some case with no reported symptoms. This pandemic situation encourages drug repurposing of the available drugs such as hydroxychloroquine and remdesivir for the COVID-19 treatment. Drug repurposing could improve the existing clinical management. Current study, aims to predict the viral protease inhibitor for the COVID-19 main protease (M^pro). This COVID-19 M^pro enzyme cuts the polyproteins translated from viral RNA to yield functional viral proteins. The crystal structure of M^pro (PDB ID: 6LU7) was obtained from Protein Data bank. Molecular docking investigations between the target protein and ligands were performed using PyRx virtual Screening software. All the test compounds got docked with the targeted viral protein. Present in silico study suggest Notomycin, Coumermycin A1, and Suramin as potent M^pro inhibitor based on the binding energy and molecular interactions. However, further research is necessary to investigate their potential therapeutic use. All relevant molecular docking data and supporting information is accessible freely from the www.findrug.org.
Virtual Screening PyRx is a Virtual Screening software for computational drug discovery that can be used to screen libraries of compounds against potential drug targets. Virtual molecular screening is used to dock small-molecule libraries to a macromolecule in order to find lead compounds with desired biological function. This in silico method is well known for its application in computer-aided drug design. PyRx is open-source software with an intuitive user interface that runs on all major computer operating systems.
AcknowledgementVIT-SIF Lab, SAS, Chemistry Division for NMR and GC-MS Analysis.