Karadžić Milica Ž, Lončar Davor M, Benedeković Goran, Kovačević Ivana, Popsavin Velimir, Kovačević Strahinja Z, Jevrić Lidija R, Podunavac-Kuzmanović Sanja O
University of Novi Sad, Faculty of Technology Novi Sad, Bulevar cara Lazara 1, 21000 Novi Sad, Serbia.
University of Novi Sad, Faculty of Technology Novi Sad, Bulevar cara Lazara 1, 21000 Novi Sad, Serbia.
Eur J Pharm Sci. 2017 Jul 15;105:99-107. doi: 10.1016/j.ejps.2017.05.006. Epub 2017 May 6.
This study is based on the analyses of the retention behavior of selected natural styryl lactones and their synthetic analogues in reversed-phase high-performance liquid chromatography. Chromatographic separations were achieved applying ZORBAX SB-C18 column and two different mobile phases: methanol-water and acetonitrile-water. Chromatographic lipophilicity of the analyzed compounds was defined by logk constant and correlated with in silico molecular descriptors. According to the statistical validation parameters, obtained results indicate that the presented linear and multiple quantitative structure-retention relationship models can successfully predict the chromatographic lipophilicity of structurally similar compounds. Hierarchical cluster analyses (HCA) was applied in order to group similar compounds according to their chromatographic and in silico lipophilicity. It can be concluded that chromatographic systems with methanol-water were better for modelling of logk. Modelling was performed in order to characterize compounds regarding their lipophilicity profiles as future drug candidates.
本研究基于对选定的天然苯乙烯基内酯及其合成类似物在反相高效液相色谱中的保留行为的分析。使用ZORBAX SB - C18柱和两种不同的流动相：甲醇 - 水和乙腈 - 水实现了色谱分离。分析化合物的色谱亲脂性由logk常数定义，并与计算机模拟分子描述符相关。根据统计验证参数，所得结果表明所提出的线性和多元定量结构 - 保留关系模型能够成功预测结构相似化合物的色谱亲脂性。应用层次聚类分析（HCA）以便根据化合物的色谱和亲脂性将相似的化合物分组。可以得出结论，甲醇 - 水的色谱系统更适合logk的建模。进行建模是为了将化合物作为未来的药物候选物根据其亲脂性概况进行表征。
