tetano
Editor, Senior Moderator
Adv Med Sci
. 2022 Nov 2;68(1):1-9.
doi: 10.1016/j.advms.2022.10.001. Online ahead of print.
The efficacy of Paxlovid against COVID-19 is the result of the tight molecular docking between M[SUP]pro[/SUP] and antiviral drugs (nirmatrelvir and ritonavir)
Ali Adel Dawood[SUP] 1 [/SUP]
Affiliations
Abstract
Purpose: Currently, a number of medications for coronavirus disease 2019 (COVID-19) treatment are tested in clinical trials; however, credible clinical studies are becoming increasingly difficult to come by. Paxlovid is a ritonavir-boosted nirmatrelvir drug that the U.S. Food and Drug Administration (FDA) authorized for the treatment of COVID-19. This study aimed to demonstrate the interaction of nirmatrelvir and ritonavir on the active site of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (M[SUP]pro[/SUP]).
Materials and methods: To locate the optimal docking between M[SUP]pro[/SUP] and antiviral drugs, and to conduct dynamic simulations between atoms in the fusion areas, various bioinformatics and mathematical equations were applied.
Results: According to the docking data, nirmatrelvir has a stronger interaction with M[SUP]pro[/SUP] than ritonavir, which has more multiple bonds. Molecular docking of antiviral drugs such as Paxlovid has a significant impact on the treatment of COVID-19 virus.
Conclusions: According to this study, Paxlovid may work on new strains, including Omicron, because the M[SUP]pro[/SUP] mutation P132H in the Omicron variant has no direct effect on the protein.
Keywords: COVID-19; Docking; M(pro); Omicron; Paxlovid.
. 2022 Nov 2;68(1):1-9.
doi: 10.1016/j.advms.2022.10.001. Online ahead of print.
The efficacy of Paxlovid against COVID-19 is the result of the tight molecular docking between M[SUP]pro[/SUP] and antiviral drugs (nirmatrelvir and ritonavir)
Ali Adel Dawood[SUP] 1 [/SUP]
Affiliations
- PMID: 36368287
- DOI: 10.1016/j.advms.2022.10.001
Abstract
Purpose: Currently, a number of medications for coronavirus disease 2019 (COVID-19) treatment are tested in clinical trials; however, credible clinical studies are becoming increasingly difficult to come by. Paxlovid is a ritonavir-boosted nirmatrelvir drug that the U.S. Food and Drug Administration (FDA) authorized for the treatment of COVID-19. This study aimed to demonstrate the interaction of nirmatrelvir and ritonavir on the active site of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (M[SUP]pro[/SUP]).
Materials and methods: To locate the optimal docking between M[SUP]pro[/SUP] and antiviral drugs, and to conduct dynamic simulations between atoms in the fusion areas, various bioinformatics and mathematical equations were applied.
Results: According to the docking data, nirmatrelvir has a stronger interaction with M[SUP]pro[/SUP] than ritonavir, which has more multiple bonds. Molecular docking of antiviral drugs such as Paxlovid has a significant impact on the treatment of COVID-19 virus.
Conclusions: According to this study, Paxlovid may work on new strains, including Omicron, because the M[SUP]pro[/SUP] mutation P132H in the Omicron variant has no direct effect on the protein.
Keywords: COVID-19; Docking; M(pro); Omicron; Paxlovid.