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Influence of Chirality of Crizotinib on Its MTH1 Protein Inhibitory Activity: Insight from Molecular Dynamics Simulations and Binding Free Energy Calculations

As a promising target for the treatment of lung cancer, the MutT Homolog 1 (MTH1) protein can be inhibited by crizotinib. A recent work shows that the inhibitory potency of (S)-crizotinib against MTH1 is about 20 times over that of (R)-crizotinib. But the detailed molecular mechanism remains unclear...

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Detalles Bibliográficos
Autores principales: Niu, Yuzhen, Pan, Dabo, Shi, Danfeng, Bai, Qifeng, Liu, Huanxiang, Yao, Xiaojun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4683072/
https://www.ncbi.nlm.nih.gov/pubmed/26677850
http://dx.doi.org/10.1371/journal.pone.0145219