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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Veröffentlicht in:	PloS one 2015-12, Vol.10 (12), p.e0145219-e0145219
Hauptverfasser:	Niu, Yuzhen, Pan, Dabo, Shi, Danfeng, Bai, Qifeng, Liu, Huanxiang, Yao, Xiaojun
Format:	Artikel
Sprache:	eng
Schlagworte:	Analysis Binding energy Binding Sites Care and treatment Chemical properties Chirality Crizotinib Data processing Deoxyribonucleic acid Diagnosis DNA DNA damage DNA Repair Enzymes - antagonists & inhibitors DNA Repair Enzymes - metabolism Dosage and administration Energy Energy Metabolism Free energy Genetic aspects Homology Humans Inhibitor drugs Kinases Laboratories Ligands Lung cancer Lung diseases Mathematical analysis Mechanics Methods Models, Theoretical Molecular dynamics Molecular Dynamics Simulation MTH1 protein Organic chemistry Phosphoric Monoester Hydrolases - antagonists & inhibitors Phosphoric Monoester Hydrolases - metabolism Protein Binding Proteins Pyrazoles - chemistry Pyrazoles - metabolism Pyrazoles - pharmacology Pyridines - chemistry Pyridines - metabolism Pyridines - pharmacology Selective binding Senescence Simulation Stereoisomerism
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