QSAR analysis of indole analogues as monoamine oxidase inhibitors.
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.
Medvedev
A E
AE
Laboratory of Biogenic Amines, Russian Academy of Medical Sciences, Moscow, Russia.
Ivanov
A S
AS
Veselovsky
A V
AV
Skvortsov
V S
VS
Archakov
A I
AI
D001665:Binding Sites; D003198:Computer Simulation; D007211:Indoles / Q000737:chemistry* / Q000494:pharmacology*; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D008996:Monoamine Oxidase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D013329:Structure-Activity Relationship
D007211:Indoles; D008996:Monoamine Oxidase Inhibitors