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题名: Structural determinants of steroids for cytochrome P450 3A4-mediated metabolism
作者: Wang, YH;  Han, KL;  Yang, SL;  Yang, L
关键词: CYP3A4 ;  steroids ;  pharmacophore modeling ;  E-state map
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
发表日期: 2004-11-26
DOI: 10.1016/j.theochem.2004.09.013
卷: 710, 期:1-3, 页:215-221
收录类别: SCI
文章类型: Article
项目归属: 1806,1101
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: Cytochrome P450 3A4 (CYP3A4), a major member of cytochrome P450 isoenzymes, metabolizes the majority of steroids in 6beta-position. For the purpose of determining requisite structural features of a series of structurally related steroids for CYP3A4-mediated metabolism, three-dimensional pharmacophore modeling as well as electrotopological state map were conducted for 15 steroids. Though prior studies speculated that the chemical reactivity of the allylic 6beta-position might have a greater influence on CYP3A4 selective 6-hydroxylation than steric constraints in the enzyme, our results reveal that for CYP3A4 steroidal substrates, it is not the chemical reactivity of atoms at 6beta-site, but the pharmacophoric features, i.e. the two hydrophobic rings together with two H-bond donors, that act as the key factors responsible for detemining the CYP3A4 selective 6-hydroxylation of steroids. (C) 2004 Elsevier B.V. All rights reserved.
关键词[WOS]: 3A4 ;  IDENTIFICATION ;  SPECIFICITY ;  ACTIVATION ;  ESTRONE
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000225895900028
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/81081
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Grad Sch, Lab Pharmaceut Resource Discovery, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Grad Sch, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Wang, YH,Han, KL,Yang, SL,et al. Structural determinants of steroids for cytochrome P450 3A4-mediated metabolism[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2004,710(1-3):215-221.
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