QSAR STUDIES OF AMINO ACIDS CONJUGATED 2-AMINO-ARYLTHIAZOLE AS ANTI-BACTERIAL

Abstract

Quantitative structure-activity relationships (QSAR) of 16 thiazole derivativesagainst five types of bacteria, namely: Klebsiella pneumoniae, Staphylococcus aereus,Escherichia coli, Bacillus substilis and Pseudomonas areginosa, was carried out. Physiochemicalparameters were obtained computationally by optimization of chemical structuresat minimum energy using molecular mechanics (MM+) theory and the semi-empiricalmolecular orbital (AM1) method. Then, multiple linear regression (MLR) analysis used tocorrelate changes in chemical structure and experimental antibacterial activity. Moreover, itis found that some descriptors are in strong dependences to provide good information andplay important roles to evaluate antibacterial activity of thiazole derivatives. Results, 20equations were found statistically with correlation coefficient rang (0.806-0.955). Inaddition, within the current QSAR study, the quality of the discriminant models wasdetermined 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) werenominated as valuable theoretical base to improve 15 other subset predicted structures ofamino acids conjugated 2-amnio-arylthiazole demonstrating anti-bacterial activity, and mostof them showed good antibacterial activities against positive gram of bacteria.