齐墩果酸硫脲类衍生物的合成及以VEGFR-2为靶点的分子对接研究

Synthesis of Oleanolic Acid Thiourea Derivatives and Molecular Docking Study with VEGFR-2 Kinase

以齐墩果酸为先导化合物,设计并合成了6个新型齐墩果酸硫脲类衍生物,化合物的结构经1H NMR确认.利用计算机辅助药物设计方法,对目标化合物与VEGFR-2蛋白的作用模式进行研究,结果表明目标化合物与VEGFR-2蛋白的结合能(评分数值的绝对值)均高于母体化合物齐墩果酸,其中化合物Ⅰ5的结合能最高(-554.73 k J/mol).

In this study, six new OA derivatives were designed and synthesized with oleanolic acid as the lead compound,and their structures were confirmed by 1 H NMR. Computer-aided drug design was used to study the docking mode between the target compounds and VEGFR-2 kinase. The results showed that the docking energy( absolute value of score value) of the target compound and VEGFR-2 protein was higher than that of the parent compound OA,and the binding energy of compound Ⅰ5 exhibited the highest docking energy(-554. 73 kJ/mol).