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Structural determinants of steroids for cytochrome P450 3A4-mediated metabolism
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
2004-11-26
DOI10.1016/j.theochem.2004.09.013
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
关键词[WOS]3A4 ; IDENTIFICATION ; SPECIFICITY ; ACTIVATION ; ESTRONE
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.
语种英语
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WOS记录号WOS:000225895900028
引用统计
被引频次:13[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/321008/81081
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Wang, YH,Han, KL,Yang, SL,&Yang, L.(2004).Structural determinants of steroids for cytochrome P450 3A4-mediated metabolism.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,710(1-3),215-221.
MLA Wang, YH,et al."Structural determinants of steroids for cytochrome P450 3A4-mediated metabolism".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 710.1-3(2004):215-221.
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