摘要
本文综述了近年来应用定量结构-活性相关(QSAR)方法研究化学品手性问题的最新进展,重点关注了不同QSAR方法对于手性分子空间特异性的表征,包括传统二维QSAR方法、分子全息方法(HQSAR)、手性拓扑指数法(CTI)和比较分子场分析法(CoMFA)。除此之外,简要介绍了国内外对环境污染物对映体效应差异的研究进展及已有工作基础,并对QSAR方法应用于手性环境污染物的研究前景进行了展望。
In this paper, the current progress of quantitative structure-activity relationships （QSAR） study is reviewed in the field of investigating chiral chemicals. Different QSAR methods, from two dimensions to three ones, adopt various chiral descriptors to distinguish two enantiomers in the evaluation of their stereospecific process. The classical 2D-QSAR, HQSAR, chiral topological index （CTI） and CoMFA have been introduced, focusing on how to interpret the asymmetry of chiral chemicals. Furthermore, studies on the enantioselective behavior of chiral contaminants in recent decade are also presented. Finally, the outlook of QSAR studies on chiral environmental contaminants is proposed but with a challenge that more attention should be paid to advanced application of chiral QSAR.
出处
《化学进展》
SCIE
CAS
CSCD
北大核心
2009年第10期2235-2241,共7页
Progress in Chemistry
基金
国家自然科学基金项目(No.20777035
20737001)
国家高技术研究发展计划(863)项目(No.2007AA06Z416
2006AA06Z424)
教育部博士点基金课题(No.20070284021)资助
