Inhibition of SARS-CoV-2 main protease 3CL^pro by means of α-ketoamide and pyridone-containing pharmaceuticals using in silico molecular docking.

ABSTRACT: The coronavirus disease infections (COVID-19) caused by a new type of coronavirus (SARS-CoV-2) have been emerging in the entire world. Therefore, it is necessary to find out potential therapeutic pharmaceuticals for this disease. This study investigates the inhibitory effect of the 3-chymotrypsin-like protease of SARS-CoV-2 (3CL^pro) using pharmaceuticals containing α-ketoamide group and pyridone ring based on molecular docking. Of these, eight pharmaceuticals approved by US-Food and Drug Administration have shown good contact with the catalytic residues of 3CL^pro. They are telaprevir, temsirolimus, pimecrolimus, aminoglutethimide, apixaban, buspirone, lenalidomide, and pomalidomide. Their binding affinity score ranged from -5.6 to -7.4 kcal/mol. Hydrogen bonds were ob

SUBMITTER: Elzupir AO 

PROVIDER: S-EPMC7347502 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature