Prediction of potential inhibitors of the dimeric SARS-CoV2 main proteinase through the MM/GBSA approach.

ABSTRACT: Since the emergence of SARS-CoV2, to date, no effective antiviral drug has been approved to treat the disease, and no vaccine against SARS-CoV2 is available. Under this scenario, the combination of two HIV-1 protease inhibitors, lopinavir and ritonavir, has attracted attention since they have been previously employed against the SARS-CoV main proteinase (M^pro) and exhibited some signs of effectiveness. Recently, the 3D structure of SARS-CoV2 M^pro was constructed based on the monomeric SARS-CoV M^pro and employed to identify potential approved small inhibitors against SARS-CoV2 M^pro, allowing the selection of 15 drugs among 1903 approved drugs to be employed. In this study, we performed docking of these 15 approved drugs against the recently solved

SUBMITTER: Bello M 

PROVIDER: S-EPMC7511853 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature