Novel application of topological descriptors : QSAR study of antibacterial activities of triazoles

摘要

QSAR analysis of a series of synthesized 1,2,4-triazole derivatives tested for growth inhibitory activity against Escherichia coli, has been performed using several topological and physicochemical descriptors: Platt index, Randic index, Balaban index, Hyper Wiener index, Szeged index, Wiener Index, Wiener Polarity, Polar Surface Area, Van der Waals Surface Area, Surface tension, Molar volume, Parachor, Molar refractivity, Index of refraction, Density, Polarizability and logP. One-, two-, three-, four- and higher-parameter models have been obtained and validated using several statistical parameters: R; R-adj(2); F-test; Sd; R-ped; Q; PRESS/SSY; S-PRESS; PSE and Q(2). Statistical evaluation of the data used to test the quality of the obtained models, indicate that model 9 is statistically significant when all parameters are summarized. The parameters contributing to statistically best model have negative Polar Surface Area (PSA) as well as positive Molar Volume (MV) contribution to the modeling of biological activity of selected triazoles.