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学科主题物理化学
Protonated Form: The Potent Form of Potassium-Competitive Acid Blockers
Luo, Hua-Jun1; Deng, Wei-Qiao1,2; Zou, Kun1; KunZou
刊名PLOS ONE
2014-05-20
DOI10.1371/journal.pone.0097688
9期:5页:97688
收录类别SCI
文章类型Article
WOS标题词Science & Technology
类目[WOS]Multidisciplinary Sciences
研究领域[WOS]Science & Technology - Other Topics
关键词[WOS]GASTROESOPHAGEAL-REFLUX DISEASE ; GASTRIC H,K ATPASE ; PUMP INHIBITORS ; MONOFUMARATE TAK-438 ; MUTATIONAL ANALYSIS ; BINDING-SITES ; DRUG TARGET ; SCH 28080 ; P-CAB ; H+,K+-ATPASE
英文摘要Potassium-competitive acid blockers (P-CABs) are highly safe and active drugs targeting H+,K+-ATPase to cure acid-related gastric diseases. In this study, we for the first time investigate the interaction mechanism between the protonated form of P-CABs and human H+,K+-ATPase using homology modeling, molecular docking, molecular dynamics and binding free energy calculation methods. The results explain why P-CABs have higher activities with higher pKa values or at lower pH. With positive charge, the protonated forms of P-CABs have more competitive advantage to block potassium ion into luminal channel and to bind with H+,K+-ATPase via electrostatic interactions. The binding affinity of the protonated form is more favorable than that of the neutral P-CABs. In particular, Asp139 should be a very important binding site for the protonated form of P-CABs through hydrogen bonds and electrostatic interactions. These findings could promote the rational design of novel P-CABs.
语种英语
WOS记录号WOS:000339563400044
引用统计
被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143984
专题中国科学院大连化学物理研究所
通讯作者KunZou
作者单位1.China Three Gorges Univ, Coll Chem & Life Sci, Hubei Key Lab Nat Prod Res & Dev, Yichang, Hubei, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian, Liaoning, Peoples R China
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Luo, Hua-Jun,Deng, Wei-Qiao,Zou, Kun,et al. Protonated Form: The Potent Form of Potassium-Competitive Acid Blockers[J]. PLOS ONE,2014,9(5):97688.
APA Luo, Hua-Jun,Deng, Wei-Qiao,Zou, Kun,&KunZou.(2014).Protonated Form: The Potent Form of Potassium-Competitive Acid Blockers.PLOS ONE,9(5),97688.
MLA Luo, Hua-Jun,et al."Protonated Form: The Potent Form of Potassium-Competitive Acid Blockers".PLOS ONE 9.5(2014):97688.
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