Comparative Study of CBS-Q Calculated and Experimental pKa Values for Fluoro-Acetoxy Derivative

The pKa values were calculated for some acetoxy group molecules using CBS-Q method which is one of the Complete Basis Set methods to find accurate energies. The acetoxy group molecules were also planned by Quantitative Structure Activity Relationship (QSAR) to study their effect on paraoxonase1 activity.

The results of this study showed a strong relationship, (R2=0.99) between the calculated and experimental pka, also showed correlations between the activity of the enzyme and some of the studied descriptors. Moreover, the results of the study revealed that by using the SPSS program, there is a correlation between LUMO, Softness, Nucleofugality and Electrofugality as dependent variables and Cal. pKa as an independent variable.