A Density Function Theory Based Quantitative Structure Activity Relationships Study of Thiazoline Derivatives as Anticancer Agents

Document Type: Original research article


1 Chemistry Department, Payame Noor University, 19395-4697 Tehran, Iran

2 Bam University of Medical Sciences, Bam, Iran


The Quantitative Structure–Activity Relationship of a series of novel Thiazoline derivatives with anticancer activity has been studied by using the density functional theory by B3LYP/ 6-31G. Descriptors of quantum mechanics of 21 thiazoline derivatives with known activity were obtained. Multiple linear regressions were employed to model the relationships between molecular descriptors and biological activity of molecules using stepwise method. The most model shows not only significant statistical quality, but also predictive ability, with the square of adjusted correlation coefficient (R2=0.945) and standard error (SE=0.586). We find that the anticancer activity expressed that as half maximal inhibitory concentration (IC50), closely relates to the highest occupied molecular orbital, dipole moment, softness, hardness, ionization energy, electron affinity. Accordingly can be offered a quantitative model, and interpret the activity of the compounds relying on the multivariate statistical analysis. This study shows that the prediction results were in excellent agreement with the experimental value.  The results can offer some useful references for understanding the action mechanism and designing new compounds with anticancer activity.