Quantitative Structure‐Activity Relationships in the Displacement of the Dihydrosafrole Metabolite‐Cytochrome P‐450 Complex
作者:
Michael Murray,
Craig B. Marcus,
Christopher F. Wilkinson,
期刊:
Quantitative Structure‐Activity Relationships
(WILEY Available online 1985)
卷期:
Volume 4,
issue 1
页码: 18-22
ISSN:0931-8771
年代: 1985
DOI:10.1002/qsar.19850040105
出版商: WILEY‐VCH Verlag
关键词: dihydrosafrole;cytochrome P‐450 complex;displacement by benzimidazole;QSAR
数据来源: WILEY
摘要:
AbstractTwenty‐one 2‐substituted benzimidazoles and two naphtho‐[2,3‐d]‐imidazoles were evaluated for theirin vitroability to displace the dihydrosafrole metabolite from its complex with microsomal cytochrome P‐450. Several proved to be extremely effective displacers, the most active being 2‐(2′,3′‐dichloro‐phenoxy)methylbenzimidazole. Quantitative structure‐activity analyses (QSAR) using the descriptors log P (partition coefficient) and MR2(molar refractivity) established that up to eighty‐eight percent of the variance in the displacement data could be accounted for in terms of the MR2of the 2‐substituent of the benzimidazole ring. Other QSAR analyses involving molecular connectivity indices (χ) supported the assertion that steric parameters are of primary importance
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