Computational study on the mechanisms of inhibition of SARS-CoV-2 M pro by aldehyde warheads based on DFT

SARS-CoV-2 main protease, M pro , plays a crucial role in the virus replication cycle, making it an important target for antiviral research. In this study, a simplified model obtained through truncation is used to explore the reaction mechanism of aldehyde warhead compounds inhibiting M pro at the l...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2023-10, Vol.25 (38), p.26308-26315
Hauptverfasser:	Yang, Yongsheng, Zhang, Chenghua, Qian, Xingcan, Jia, Feiyun, Liang, Shiwei
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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