Exploring potential SARS-CoV-2 Mpro non-covalent inhibitors through docking, pharmacophore profile matching, molecular dynamic simulation, and MM-GBSA

CONTEXT: In the replication of SARS-CoV-2, the main protease (Mpro/3CLpro) is significant. It is conserved in a number of novel coronavirus variations, and no known human proteases share its cleavage sites. Therefore, 3CLpro is an ideal target. In the report, we screened five potential inhibitors (1...

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Detalles Bibliográficos
Autores principales: Shi, Yunfan, Dong, Liting, Ju, Zhuang, Li, Qiufu, Cui, Yanru, Liu, Yiran, He, Jiaoyu, Ding, Xianping
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2023
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10100623/
https://www.ncbi.nlm.nih.gov/pubmed/37055578
http://dx.doi.org/10.1007/s00894-023-05534-3

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10100623/
https://www.ncbi.nlm.nih.gov/pubmed/37055578
http://dx.doi.org/10.1007/s00894-023-05534-3

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