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.