DICP OpenIR
Structural determinants of steroids for cytochrome P450 3A4-mediated metabolism
Wang, YH; Han, KL; Yang, SL; Yang, L
KeywordCyp3a4 Steroids Pharmacophore Modeling E-state Map
Source PublicationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
2004-11-26
DOI10.1016/j.theochem.2004.09.013
Volume710Issue:1-3Pages:215-221
Indexed BySCI
SubtypeArticle
Funding Project1806,1101
Contribution Rank1;1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS Keyword3A4 ; IDENTIFICATION ; SPECIFICITY ; ACTIVATION ; ESTRONE
AbstractCytochrome 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.
Language英语
URL查看原文
WOS IDWOS:000225895900028
Citation statistics
Cited Times:13[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/81081
Collection中国科学院大连化学物理研究所
Affiliation1.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
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.
Files in This Item:
File Name/Size DocType Version Access License
2004HTAO185982.pdf(350KB) 开放获取--Application Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Wang, YH]'s Articles
[Han, KL]'s Articles
[Yang, SL]'s Articles
Baidu academic
Similar articles in Baidu academic
[Wang, YH]'s Articles
[Han, KL]'s Articles
[Yang, SL]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Wang, YH]'s Articles
[Han, KL]'s Articles
[Yang, SL]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.