三嗪衍生物的化学计量学特征与结构参数和生物活性的关系。
Chemometric characterization of s-triazine derivatives in relation to structural parameters and biological activity.
机构信息
Department of Chemistry, Biochemistry and Environmental Protection, Faculty of Sciences, University of Novi Sad, Novi Sad, Republic of Serbia.
出版信息
Drug Dev Ind Pharm. 2010 Aug;36(8):954-61. doi: 10.3109/03639040903585168.
OBJECTIVE
In this study 14 newly synthesized s-triazine derivatives were investigated by means of reversed-phase thin-layer chromatography (TLC) on C-18 stationary and five different mobile phases: acetone-water, acetonitrile-water, methanol-water, 2-propanol-water, and tetrahydrofuran-water.
METHODS
Principal component analysis (PCA) was performed to explore and visualize similarities and differences among the compounds and among the mobile phases. Observations from the PCA were supported using hierarchical cluster analysis (HCA).
RESULTS
Physicochemical parameters that are significant for activity, that is, absorption, distribution, and bonding for different receptors in target tissues were calculated.
CONCLUSION
Highly predictive models, describing quantitative relationships between chromatographic retention and parameters that influence activity, were obtained using partial least squares (PLS) method.
目的
在这项研究中，使用 C-18 固定相和五种不同的流动相（丙酮-水、乙腈-水、甲醇-水、2-丙醇-水和四氢呋喃-水）通过反相薄层色谱（TLC）对 14 种新合成的均三嗪衍生物进行了研究。
方法
采用主成分分析（PCA）对化合物和流动相之间的相似性和差异性进行了探索和可视化。通过层次聚类分析（HCA）支持 PCA 的观察结果。
结果
计算了对活性有重要意义的物理化学参数，即目标组织中不同受体的吸收、分布和结合。
结论
使用偏最小二乘法（PLS）方法获得了描述色谱保留与影响活性的参数之间定量关系的高度预测模型。
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