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A comparative molecular field analysis model for 6-arylpyrrolo[2,1-d] [1,5]benzothiazepines binding selectively to the mitochondrial benzodiazepine receptor.

Abstract：

:A series of 42 6-arylpyrrolo[2,1-d][1,5]benzothiazepines, which we have recently described as selective ligands of the mitochondrial benzodiazepine receptor (MBR) (Fiorini I.; et al. J. Med. Chem. 1994, 37, 1427-1438), have been investigated using the comparative molecular field analysis (CoMFA) approach. The resulting 3D-QSAR model rationalizes the steric and electronic factors which modulate affinity to the MBR with a cross-validation standard error of 0.648 pIC50 unit. A set of seven novel pyrrolobenzothiazepine congeners has successively been synthesized and tested. The CoMFA model forecasts the binding affinity values of these new compounds with a prediction standard error of 0.536.

journal_name

J Med Chem

journal_title

Journal of medicinal chemistry

authors

Greco G,Novellino E,Fiorini I,Nacci V,Campiani G,Ciani SM,Garofalo A,Bernasconi P,Mennini T

doi

10.1021/jm00050a007

subject

Has Abstract

pub_date

1994-11-25 00:00:00

pages

4100-8

issue

24

eissn

0022-2623

issn

1520-4804

journal_volume

37

pub_type

杂志文章

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