Exploring the Binding Mechanism of PF-07321332 SARS-CoV-2 Protease Inhibitor through Molecular Dynamics and Binding Free Energy Simulations

Exploring the Binding Mechanism of PF-07321332 SARS-CoV-2 Protease Inhibitor through Molecular Dynamics and Binding Free Energy Simulations

The novel coronavirus disease, caused by severe acute respiratory coronavirus 2 (SARS-CoV-2), rapidly spreading around the world, poses a major threat to the global public health. Herein, we demonstrated the binding mechanism of PF-07321332, α-ketoamide, lopinavir, and ritonavir to the coronavirus 3...

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Bibliographic Details
Main Authors: Bilal Ahmad, Maria Batool, Qurat ul Ain, Moon Suk Kim, Sangdun Choi
Format: Article
Language:English
Published: MDPI AG 2021-08-01
Series:International Journal of Molecular Sciences
Subjects:
COVID-19
SARS-CoV-2
PF-07321332
α-ketoamide
3CL protease
main protease
Online Access:https://www.mdpi.com/1422-0067/22/17/9124

Internet

https://www.mdpi.com/1422-0067/22/17/9124

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