Ev aluation t he Anti-Bacterial Activity of Some ۱,۲,۴-Triazole Derivatives through a Quantitative Structure Activity Relationship approach

The s teadily increasing bacterial resistance to ex isting drugs is a serious problem in antibacterial thera py and necessitates continuing research into new classes of antibact erials. There exist a nu mber of ۱, ۲, ۴ triazoles having a wide range of antibacterial activities, it follow ing from the literature survey that depending o n the type of substituent, the derivatives of triazole have a high potential for biolo gical activity. Our study performed upon an extended series of ۲۸ molec ules of derivated of triazoles with certain mini mum inhibitory concentration (MIC) , that all of molecule s have basic structure of triazoles but som e differences in substitutions which has been shown in Fig ure ۱ and also Table ۱.Methods: In the present stud y we aimed to develop Quantitative Structure A ctivity Relationship (QSAR) method for the antibacterial activity of triazoles. OPLS molecular mechanism quantum-chemical calculation was used to optim ize the ۳D geometry of the molecules using the HyperChem software. Dragon computer software was employed to calculate the molecular descriptors. Genetic algorithm s (GA) were used as a v ariable selection method.

کلیدواژه ها:

QSAR ، Genetic algorithms ، M LR analysis ، MIC ، Triazoles derivatives