Structure-activity relationship of channel binding affinity of quaternary ammonium ions

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	Structure-activity relationship of channel binding affinity of quaternary ammonium ions
	Zhao, SR; Jiang, HL; Rong, SB; Chen, KX; Ji, RY
刊名	ACTA PHARMACOLOGICA SINICA
	1997-11
卷号	18 期号:6 页码:497-500
关键词	potassium channels ammonium compounds structure-activity relationship solvation energy least-squares analysis computer-aided design
ISSN号	0253-9756
文献子类	Article
英文摘要	AIM: To explore the structure-activity relationship of quaternary ammonium (QA) ions at the external binding site of K+ channel. METHODS: InsightII and MOPAC 6.0 molecular modeling package were used to calculate the free energy of hydration (Delta G(hydration)), the energy of the highest occupied orbital (E-HOMO), and the energy of the lowest unoccupied orbital (E-LUMO) for each QA ion, respectively. The partial least square method was used to analyze the relationship between the binding free energy and these descriptive parameters. RESULTS: Generally, the higher the E-LUMO of a QA ion was, the weaker its solvation was and accordingly the stronger binding affinity. For a QA ion larger than tetraethylammonium (TEA), its large size was unfavorable to its channel binding affinity. CONCLUSION: The binding affinity of all QA ions correlated well with Delta G(hydration) and E-LUMO.
WOS关键词	CLONED POTASSIUM CHANNELS ; SELECTIVITY ; SITE
WOS研究方向	Chemistry ; Pharmacology & Pharmacy
语种	英语
出版者	ACTA PHARMACOLOGICA SINICA
WOS记录号	WOS:A1997YE13600005
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/274881]
专题	药物发现与设计中心
作者单位	CHINESE ACAD SCI,SHANGHAI INST MAT MED,SHANGHAI 200031,PEOPLES R CHINA
推荐引用方式 GB/T 7714	Zhao, SR,Jiang, HL,Rong, SB,et al. Structure-activity relationship of channel binding affinity of quaternary ammonium ions[J]. ACTA PHARMACOLOGICA SINICA,1997,18(6):497-500.
APA	Zhao, SR,Jiang, HL,Rong, SB,Chen, KX,&Ji, RY.(1997).Structure-activity relationship of channel binding affinity of quaternary ammonium ions.ACTA PHARMACOLOGICA SINICA,18(6),497-500.
MLA	Zhao, SR,et al."Structure-activity relationship of channel binding affinity of quaternary ammonium ions".ACTA PHARMACOLOGICA SINICA 18.6(1997):497-500.