A QSAR study on neurotrophic activities of α-ketothiolester derivatives

The objective of the present work was to study the quantitative structure-activity relationship (QSAR) of α-ketothiolester derivatives. Four molecular parameters (i.e., dipole moment, total energy, the energy of the lowest unoccupied molecular orbital and the energy of the highest occupied molecular orbital) of ten α-ketothiolester derivatives were computed with Gaussian 03W. The correlations between molecular parameters and protective effects of these compounds on anoxic damage of PC12 cells were analyzed using the Pearson correlation analysis, principal component analysis and multivariate linear regression analysis. It is found that dipole moment and total energy are important factors for neurotrophic activities of these α-ketothiolester derivatives, and multivariate linear regression analysis based on these molecular parameters may be a useful technique to predict the protective ability of this group of compounds for PC12 cells.