QSAR study of diethyl nitrophenyl phosphate derivatives and acetoxy for paraxonase1

It is notably in many recent literatures of biomedical science, that there has been plenty of studies concerned with the reducing of high concentrations of homocysteine, some of them were about Paraoxonase1. This work is aimed to study some diethyl p-nitrophenyl phosphate and acetoxy derivatives, as compounds that may activate paraoxonase1 which is can catalyze one of homocysteine metabolite (homocysteine thiolactone). QSAR, Molecular docking, and pKa calculation studies are the methods that followed in this study, some of these calculations have been carried out at the B3LYP/6-311 levels of theory, and some of them at Complete Basis Set-Q (CBS-Q), by using Gaussian-09 series program. CBS-Q calculation is used for pKa studies. The CART Decision Tree learning method and the Artificial Neural Networks (ANNs) method were used for statistical analysis by using SALFORD Predictive Modeler 8.0 and SPSS 20.0. The results have shown that some of the studied molecules reveal activation properties to the paraoxonase1, with a different activity of the molecules depends on structure and groups within it.