基于分子反向对接方法的槲皮素抗肿瘤机制研究

目的:确定槲皮素抗肿瘤作用的靶标和分子机制。方法:采用Autodock Vina软件,把槲皮素与91个抗肿瘤的靶蛋白进行对接。利用Ligplot软件对槲皮素与靶蛋白的作用模式进行了分析。结果:槲皮素与多个抗肿瘤靶标具有较好的亲和性,其中与槲皮素结合能在-9.0 kcal·mol-1以下的有8个。结论:槲皮素可以通过抑制基质金属蛋白酶-8、二氢乳氢酸脱氢酶、二氢叶酸还原酶和胸苷酸合成酶以及几种蛋白激酶的活性,发挥抗肿瘤作用。

Study on Antitumor Mechanism of Quercetin based on Molecular Reverse Docking Method

Objective: To investigate the target and molecular mechanism for the antitumor action of quercetin. Method: Using Autodock Vina software, dock quercetin with 91 antitumor targets; analyze the binding mode of quercetin with the targets. Result: Quercetin shows high affinity to many antitumor targets. There are 8 targets with binding free energy to quercetin lower than-9.0 kcal·mol^-1. Conclusion: Quercetin exerts antitumor action by inhibiting the activity of human neutrophil collagenase(MMP-8), dihydroorotate dehydrogenase, dihydrofolate reductase, thymidylate synthase as well as several protein kinases.