A QSAR Study on Neurotrophic Activtity of α- ketothiolester Derivatives for PC12 Cells

Abstract

In the present work, four molecular parameters of ten α-ketothiolester derivatives, including dipole moment, total energy, the energy of the lowest unoccupied molecular orbital and the energy of the highest occupied molecular orbital, were calculated with a semi-empirical PM6 molecular orbital method. The correlations between these molecular parameters and protective effects of these compounds on anoxic damage of PC12 cells were analyzed using the Pearson correlation analysis and principal component analysis. Multiple linear regression analysis were performed to build quantitative structure-activity relationship (QSAR) models between protective effect of ten α-ketothiolester derivatives for PC12 cells and descriptors of molecular parameters. It was found that the energy of lowest unoccupied molecular orbital is the main dependent factor contributing to the protective effect of these α-ketothiolester derivatives and the model established may be a useful technique to predict the protective effect of new compounds of this group for PC12 cells.