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

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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Bibliographic Details
Main Authors: Xiao Yan, Chuanhua Qu, Qin Li, Lei Zhu, Henry H.Y. Tong, Huanxiang Liu, Qin Ouyang, Xiaojun Yao
Format: Article
Language:English
Published: Elsevier 2024-12-01
Series:Computational and Structural Biotechnology Journal
Subjects:
KRASG12C
Covalent Inhibitors
QM/MM
DFT
Reaction Mechanism
Online Access:http://www.sciencedirect.com/science/article/pii/S2001037024000813

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http://www.sciencedirect.com/science/article/pii/S2001037024000813

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