tetano
Editor, Senior Moderator
Bioinformation
. 2020 Apr 30;16(4):301-306.
doi: 10.6026/97320630016301. eCollection 2020.
Repurposing of known anti-virals as potential inhibitors for SARS-CoV-2 main protease using molecular docking analysis
Mohammed Hakmi[SUP] 1 [/SUP], El Mehdi Bouricha[SUP] 1 [/SUP], Ilham Kandoussi[SUP] 1 [/SUP], Jaouad El Harti[SUP] 2 [/SUP], Azeddine Ibrahimi[SUP] 1 [/SUP]
Affiliations
Abstract
The new SARS-CoV-2 coronavirus is the causative agent of the COVID-19 pandemic outbreak that affected more than 190 countries worldwide with more than 292,000 confirmed cases and over 12,700 deaths. There is at the moment no vaccine or effective treatment for this disease which constitutes a serious global health problem. It is of interest to use a structure based virtual screening approach for the identification of potential inhibitors of the main protease of SARS-CoV-2 (M[SUP]pro[/SUP]) from antiviral drugs used to treat other viral disease such as human immunodeficiency virus (HIV) and hepatitis C virus (HCV) infections. The crystallographic structure with PDB ID: 6LU7 of M[SUP]pro[/SUP] in complex with the inhibitor N3 was used as a model in the virtual screening of 33 protease inhibitors collected from the ChEMBL chemical database. Molecular docking analysis was performed using the standard AutoDock vina protocol followed by ranking and selection of compounds based on their binding affinity. We report 10 candidates with optimal binding features to the active site of the protease for further consideration as potential drugs to treat patients infected with the emerging COVID-19 disease.
Keywords: COVID-19; SARS-Cov-2; inhibitors; protease; virtual screening.
. 2020 Apr 30;16(4):301-306.
doi: 10.6026/97320630016301. eCollection 2020.
Repurposing of known anti-virals as potential inhibitors for SARS-CoV-2 main protease using molecular docking analysis
Mohammed Hakmi[SUP] 1 [/SUP], El Mehdi Bouricha[SUP] 1 [/SUP], Ilham Kandoussi[SUP] 1 [/SUP], Jaouad El Harti[SUP] 2 [/SUP], Azeddine Ibrahimi[SUP] 1 [/SUP]
Affiliations
- PMID: 32773989
- PMCID: PMC7392094
- DOI: 10.6026/97320630016301
Abstract
The new SARS-CoV-2 coronavirus is the causative agent of the COVID-19 pandemic outbreak that affected more than 190 countries worldwide with more than 292,000 confirmed cases and over 12,700 deaths. There is at the moment no vaccine or effective treatment for this disease which constitutes a serious global health problem. It is of interest to use a structure based virtual screening approach for the identification of potential inhibitors of the main protease of SARS-CoV-2 (M[SUP]pro[/SUP]) from antiviral drugs used to treat other viral disease such as human immunodeficiency virus (HIV) and hepatitis C virus (HCV) infections. The crystallographic structure with PDB ID: 6LU7 of M[SUP]pro[/SUP] in complex with the inhibitor N3 was used as a model in the virtual screening of 33 protease inhibitors collected from the ChEMBL chemical database. Molecular docking analysis was performed using the standard AutoDock vina protocol followed by ranking and selection of compounds based on their binding affinity. We report 10 candidates with optimal binding features to the active site of the protease for further consideration as potential drugs to treat patients infected with the emerging COVID-19 disease.
Keywords: COVID-19; SARS-Cov-2; inhibitors; protease; virtual screening.