QSAR study by 1,2,4-triazoles using several physicochemical descriptors

Vesna Dimova, Nada Perišić-Janjić

Abstract


A QSAR study on the inhibition of Bacillus subtilis and Salmonella enteritidis by 1,2,4-triazoles using several physicochemical descriptors was performed. The 1,2,4-triazoles consist of 18 derivatives with N1-aryl- or N1- heteroaryl substituted rings and having aminomethyl or aminoethyl unit. The 6 best models were selected for the discussion. Initial regression analysis indicated that η plays a dominating role in modelling the activity in all proposed models. The correlation coefficients were 0.80 – 0.99 in all cases, and the standard deviation was below 0.42. Good cross-validation Q2 values were obtained (Q2 > 0.72). The ratio of PRESS/SSY ranges between 0.002–0.169, indicating that all proposed models are reliable QSAR models. A statistically significant result for the bacterial inhibitory activity of the chosen triazole derivatives against S. enteritidis, using the eight descriptors, was not obtained.


Keywords


QSAR; 1,2,4-triazole; surface tension; index of refraction; Q<sup>2</sup> values

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DOI: http://dx.doi.org/10.20450/mjcce.2009.223

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