A QSAR Study on Neurotrophic Activities of a-ketothiolester Derivatives

摘要：

The objective of the present work was to study the quantitative structure-activity relationship (QSAR) of a-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 a-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 a-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.

关键词： Molecular Parameters Neurotrophic Activities a-ketothiolester Derivatives

作者: Jiwei HU Xianfei HUANG

作者单位: Guizhou Provincial Key Laboratory for Information Systems of Mountainous Areas and Protection of Ecological Environment,Guizhou Normal University,Guiyang 550001, P.R. China

会议类型: 国际会议

会议名称: 2011 Seventh International Conference on Natural Computation(第七届自然计算国际会议 ICNC 2011)

会议地点: 上海

会议语种:英文

页码: 1344-1347

在线出版日期: 2011-07-26（万方平台首次上网日期，不代表论文的发表时间）