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Multiscale calculations reveal new insights into the reaction mechanism between KRASG12C and α, β-unsaturated carbonyl of covalent inhibitors

Utilizing α,β-unsaturated carbonyl group as Michael acceptors to react with thiols represents a successful strategy for developing KRASG12C inhibitors. Despite this, the precise reaction mechanism between KRASG12C and covalent inhibitors remains a subject of debate, primarily due to the absence of a...

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Principais autores: Xiao Yan, Chuanhua Qu, Qin Li, Lei Zhu, Henry H.Y. Tong, Huanxiang Liu, Qin Ouyang, Xiaojun Yao
Format: Artigo
Sprog:Inglês
Udgivet: American Association for the Advancement of Science (AAAS) 2024-12-01
Serier:Computational and Structural Biotechnology Journal
Fag:
KRASG12C
Covalent Inhibitors
QM/MM
DFT
Reaction Mechanism
Online adgang:http://www.sciencedirect.com/science/article/pii/S2001037024000813
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