QSAR modeling of antimicrobial activity with some novel 1,2,4 triazole derivatives, comparison with experimental study

Abstract

Our study performed upon an extended series of 28 compounds of 1,2,4-triazole derivatives that demonstrate substantial in vitro antimicrobial activities by serial plate dilution method, using quantitative structure-activity relationship (QSAR) methods that imply analysis of correlations and multiple linear regression (MLR); a significant collection of molecular descriptors was used e.g., Edge adjacency indices, GETAWAY , 3D-MoRSE , Burden eigenvalues and Constitutional descriptors. The obtained multi-parametric models when a different class of molecular descriptors was used led to three correlation coefficients closed to 0.900, 0.896 and 0.901 respectively. Results indicated this is no significant statistical differences between calculated activities of these compounds with laboratory methods thus, the obtained models allowed us to predict antimicrobial activity of substituted 1,2,4-triazole derivatives .