本实验计划将大豆苷元和染料木素分别与咪唑类化合物通过烷基链进行侨联合成的大豆苷元-咪唑类衍生物、染料木素-咪唑类衍生物以及将染料木素分别与N-甲基哌嗪、1-叔丁氧羰基哌嗪通过二硫待氨基甲酸酯基团进行侨联合成的染料木素-二硫代胺基甲酸脂类衍生物、7-烷胺基染料木素衍生物等，使用AutoDock Vina软件与让其与CDK2和FAK酶进行分子对接实验。每种活性成分对接结果几种结合构象中，选取结合能较低且构象较好的结果作为分子对接结果，结合能越小说明受体配体之间亲和力越大。分析发现黄酮类化合物与CDK2、FAK的结合活性均小于-5.0kcal/mol,具有良好的抗肿瘤活性机理。

This study plans to daidzein and genistein, respectively, with overseas synthetic imidazoles compounds by alkyl chain of daidzein yuan - imidazoles derivatives, genistein, imidazoles derivatives and genistein, respectively, and N - methyl piperazine, 1 - tert-butyl oxygen carbonyl piperazine by disulfide stay overseas carbamate groups was synthesized genistein - disulfide generation amino formic acid lipid derivatives, 7 - alkyl amino genistein derivatives, such as use AutoDock Vina software and let the CDK2 and FAK (enzyme molecular docking with the experiment. For each active component, the results of lower binding energy and better conformation were selected as the results of molecular docking. The smaller the binding energy was, the greater the affinity between the receptor ligands. Analysis showed that flavonoids had a good mechanism of anti-tumor activity.This study plans to daidzein and genistein, respectively, with overseas synthetic imidazoles compounds by alkyl chain of daidzein yuan - imidazoles derivatives, genistein, imidazoles derivatives and genistein, respectively, and N - methyl piperazine, 1 - tert-butyl oxygen carbonyl piperazine by disulfide stay overseas carbamate groups was synthesized genistein - disulfide generation amino formic acid lipid derivatives, 7 - alkyl amino genistein derivatives, such as use AutoDock Vina software and let the CDK2 and FAK (enzyme molecular docking with the experiment. For each active component, the results of lower binding energy and better conformation were selected as the results of molecular docking. The smaller the binding energy was, the greater the affinity between the receptor ligands. Analysis showed that flavonoids had a good mechanism of anti-tumor activity.