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目的探索应用计算机虚似筛选技术进行中药与天然药物早期药动学研究的方法,阐明黄酮苷元的结构与其Caco-2细胞渗透性的关系。方法以Sybyl7.3软件包的CombiLibMaker模块构建基于黄酮(flavone)骨架的虚拟组合化学库,以Volsurf模块定性预测黄酮苷元的Caco-2细胞渗透性。结果构建的虚拟组合化学库中包含26244个黄酮苷元。黄酮苷元的Caco-2细胞渗透性与其取代基的种类和数量有关;羟基取代的增多不利于其透过Caco-2细胞,羟基的甲基化则可增加其透过Caco-2细胞的能力。结论研究结果与报道的试验数据具有良好的相关性。
Objective To explore the application of computer virtual screening technology for early pharmacokinetics of traditional Chinese medicine and natural medicine to elucidate the relationship between flavonoid aglycone structure and Caco-2 cell permeability. Methods Based on the CombiLibMaker module of the Sybyl7.3 software package, a virtual combinatorial chemical library based on flavone skeleton was constructed. The Volsurf module was used to qualitatively predict the Caco-2 cell permeability of flavonoid aglycone. Results The constructed virtual combinatorial library contained 26244 flavonoid aglycone. Caco-2 cell permeability of flavonoid aglycone is related to the type and amount of its substituent; the increase of hydroxyl substitution is not conducive to its transmission through Caco-2 cells, and the methylation of hydroxyl can increase its ability to penetrate Caco-2 cells . Conclusions The results of the study have good correlation with the reported experimental data.