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Comparative Study
. 1996 Jul-Aug;36(4):664-71.
doi: 10.1021/ci950126t.

QSAR analysis of indole analogues as monoamine oxidase inhibitors

A E Medvedev  1 , A S Ivanov, A V Veselovsky, V S Skvortsov, A I Archakov
Affiliations
Comparative Study

QSAR analysis of indole analogues as monoamine oxidase inhibitors

A E Medvedev et al. J Chem Inf Comput Sci. 1996 Jul-Aug.

Abstract

The quantitative structure-activity relationship (QSAR) analysis with comparative molecular field analysis (CoMFA) of indole derivatives-monoamine oxidase (MAO) inhibitors were done. The pharmacophore model included four features: two hydrophobic rings, one donor atom, and one acceptor site. The predictive values (cross-validated r2) of QSAR analysis for the inhibition of MAO-A and MAO-B were 0.743 and 0.603, respectively. The contributions of steric and electrostatic fields in the interaction between inhibitors and enzymes were equal. The three-dimensional arrangement of these fields for MAO-A and MAO-B suggests that structures of active site for both enzymes are considerably differed from each other.

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