Abstract

QSAR study on inhibition of E.coli and S.enteritidis by 1,2,4-triazoles

Author(s): Vesna Dimova, Nada Perisic-Janjic

The paper describes a QSAR study on inhibition of E.coli and S.enteritidis by 1,2,4-triazoles using some physicochemical descriptors.The 1,2,4-triazole discussed consists of 18 derivatives with N1-aryl or N1-heteroaryl substituted rings as well as having aminomethyl or aminoethyl unit. The 20 best models were selected for the discussion. Initial regression analysis indicated that  plays a dominating role in modelling the activity; the physicochemical descriptors: (ST) and () are negatively correlated with activity and () and (D) are positive correlated in all proposed models (Eq. 1-20). The correlation coefficients in all the cases were found to be 0.82-0.98, and the standard deviation below 0.28. Good cross-validation Q2 values were obtained (Q2>0.72). The ratio PRESS/SSYranges between 0.038-0.317 indicating that all proposed models are reliable QSARmodels. The statistically significant result for bacteria inhibitory activity against S.enteritidis of choesn triazole derivatives, using eight descriptor have not been obtained.