Quantitative structure activity relationships of some N1-aryl/heteroarylaminomethyl/ethyl-1,2,4-triazoles

Vesna Dimova, Katica Čolančevska-Ragenoviќ, Vladimir Kukurinov

Abstract


Quantitative structure activity relationships (QSAR) analysis of a series of previously synthesized N1- arylaminomethyl/ethyl-1,2,4-triazole and N1-heteroarylaminomethyl/ethyl-1,2,4-triazole derivatives tested for growth inhibitory activity against Salmonella enteritidis, was performed using the computer-assisted multiple regression procedure. Using the Hansch and Free Wilson approaches, the activity contribution for either the aminomethyl/aminoethyl unit and aromatic/heteroaromatic ring was determined from the correlation equation. An excellent parabolic correlation was obtained between log1/C and F (regression coefficient R is 0.9800). In a bivariate correlation analysis, the correlations involving σ, MR and F were found to be good (R = 0.90 – 0.99). An excellent correlation was also obtained in tervariate correlation involving the same parameters (R = 0.995 – 0.999), with standard deviations below 0.06.


Keywords


QSAR/QSPR; N1-heteroarylaminomethyl/ethyl-1,2,4-triazole; physico-chemical parameters

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