Bisabolangelone, a gastric H+/K+-ATPase inhibitor: homology modeling and docking study

	Bisabolangelone, a gastric H+/K+-ATPase inhibitor: homology modeling and docking study
	Luo, Hua-Jun 1; Wang, Jun-Zhi 1; Deng, Wei-Qiao 2; Huang, Nian-Yu 1; Zou, Kun 1
刊名	medicinal chemistry research
	2012-09-01
卷号	21 期号:9 页码:2476-2479
关键词	H+/K+-ATPase Bisabolangelone Homology modeling Docking
英文摘要	the homology model of human gastric h+/k+-atpase has been produced based on the template provided by pig gastric h+/k+-atpase (pdb code: 3ixz). after molecular mechanics optimization, induced-fit docking simulation between gastric h+/k+-atpase and bisabolangelone that has significantly inhibition activity of h+/k+-atpase was performed. the results of ligand docking showed that the binding pocket involves the amino acid residues asp101, asp102, tyr105, leu106, val296, phe297, met299, ala300, tyr764, tyr767, leu774, gly777, cys778, ile779, gln889, tyr893, and ile952. the hydrogen bonds are formed between bisabolangelone and the amino acid residues cys778, gln889, and tyr893.
WOS标题词	science & technology ; life sciences & biomedicine
类目[WOS]	chemistry, medicinal
研究领域[WOS]	pharmacology & pharmacy
关键词[WOS]	ion-transport ; flexibility ; h,k-atpase ; vesicles
收录类别	SCI
语种	英语
WOS记录号	WOS:000307268100040
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/143057]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.China Three Gorges Univ, Coll Chem & Life Sci, Hubei Key Lab Nat Prod Res & Dev, Yichang 443002, Hubei, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Luo, Hua-Jun,Wang, Jun-Zhi,Deng, Wei-Qiao,et al. Bisabolangelone, a gastric H+/K+-ATPase inhibitor: homology modeling and docking study[J]. medicinal chemistry research,2012,21(9):2476-2479.
APA	Luo, Hua-Jun,Wang, Jun-Zhi,Deng, Wei-Qiao,Huang, Nian-Yu,&Zou, Kun.(2012).Bisabolangelone, a gastric H+/K+-ATPase inhibitor: homology modeling and docking study.medicinal chemistry research,21(9),2476-2479.
MLA	Luo, Hua-Jun,et al."Bisabolangelone, a gastric H+/K+-ATPase inhibitor: homology modeling and docking study".medicinal chemistry research 21.9(2012):2476-2479.