QSAR studies in substituted 1,2,3,4,6,7,12,12a-octa-hydropyrazino[2′,1′:6,1]pyrido[3,4-b]indoles—a potent class of neuroleptics

Abstract

A series of nineteen substituted 1,2,3,4,6,7,12,12a-octahydropyrazino[2′,1′:6,1]pyrido[3, 4-b]indoles analogues of neuroleptic drug, Centbutindole have been studied using quantitative structure–activity relationship analysis. The derived models display good fits to the experimental data (r>or=0.75) having good predictive power (r_cv>or=0.688). The best model describes a high correlation between predicted and experimental activity data (r=0.967). Statistical analysis of the equation populations indicates that hydrophobicity (as measured by π_R, logP(o/w) and SlogP_VSA8), dipole y and structural parameters in terms of indicator variable, (In₁) and globularity are important variables in describing the variation in the neuroleptic activity in the series.