期刊
CURRENT PHARMACEUTICAL ANALYSIS
卷 14, 期 1, 页码 35-40出版社
BENTHAM SCIENCE PUBL LTD
DOI: 10.2174/1573412913666170102155122
关键词
Anticancer sulfonamides; cis-trans isomers; descriptors; MLR; OPLS; QSRR
Background: Fifteen pairs of geometric isomers of new sulfonamide derivatives, exhibiting antitumor activities were analyzed with the use of quantitative structure-retention relationships method. The set of studied compounds bears thiohydrazone moiety, which leads to in-solution formation of an equilibrium between cis and trans isomer. The semi-empirical level of in silico molecular modeling was performed for calculations of molecular descriptors. Methods: During the study, OPLS and MLR were compared, as two types of chemometric approach. QSRR model was proposed applying partial least squares regression method based on chosen descriptors. Results: The relationship between the isomers geometry and chromatographic retention properties derived from in silico model was able to describe that observed pairs of peaks are most likely cis and trans isomers. Conclusion: The applied chemometric techniques also revealed the most influential features of molecules responsible for chromatographic behavior. In silico applied approach seems to be a good supportive tool helpful in identifying geometric isomers with the use of chromatographic retention data.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据