Quantitative Structure-Activity Relationship Studies Of Amino Acids Conjugated 2-Amnio-Arylthiazole As Antifungal

Abstract

Abstract Thiazole derivatives as fungi-inhibitors belonging to 16 amino acids conjugated 2-amnio-arylthiazole was subjected computationally to quantitative structure-activity relationship (QSAR) analysis by optimization of chemical structures at minimum energy using molecular mechanics (MM+) theory and the semi-empirical molecular orbital (AM1) method. Correlation of their experimental inhibitory zones against three types of fungi, namely, Fusarium monoliforme, Aspergillus Flavus, and Aspergillus niger with obtained physiochemical parameters was carried out using multiple linear regression (MLR) analysis. As a result, there excellent out of 12 models were correlated with numerous descriptors having correlation coefficient rang (0.967-0.843). discriminant models were selected depending on their correlation coefficients (R2), Fisher ratios (F), and standard errors (S).These QSAR results and the probable pharmacophore features identified in this study offer important structural insight into designing novel amino acids conjugated 2-amnio-arylthiazole. Other 15 thiazole derivatives was proposed and it found that they are in good inhibitory zones.