Qsar studies of amino acids conjugated 2-aminoarylthiazole as anti-bacterial

Abstract EN

Quantitative structure-activity relationships (QSAR) of 16 thiazole derivatives against five types of bacteria, namely: Klebsiella pneumoniae, Staphylococcus aereus, Escherichia coli, Bacillus substilis and Pseudomonas areginosa, was carried out.

Physiochemical parameters were obtained computationally by optimization of chemical structures at minimum energy using molecular mechanics (MM+) theory and the semi-empirical molecular orbital (AM1) method.

Then, multiple linear regression (MLR) analysis used to correlate changes in chemical structure and experimental antibacterial activity.

Moreover, it is found that some descriptors are in strong dependences to provide good information and play important roles to evaluate antibacterial activity of thiazole derivatives.

Results, 20 equations were found statistically with correlation coefficient rang (0.806-0.955).

In addition, within the current QSAR study, the quality of the discriminant models was determined on the basis of correlation coefficient (R2 ), Fisher ratio (F), and standard error (S).

Consequently, five good models with high correlation coefficient (R2 >0.9) were nominated as valuable theoretical base to improve 15 other subset predicted structures of amino acids conjugated 2-amnio-arylthiazole demonstrating anti-bacterial activity, and most of them showed good antibacterial activities against positive gram of bacteria.