芦荟有效成分与子宫内膜癌相关蛋白分子对接及药物特性

In silico drug properties prediction and molecular docking studies of the ingredients of aloe vera in endometrial cancer associated protein

通过计算机辅助药物设计的方法,研究草药芦荟中的成分对子宫内膜癌相关蛋白如AKT1,mTOR,VEGFR2的结合能力并分析其中的潜在有效成分作为子宫内膜癌的抗癌药物的可能性。运用Surflex-Dock和ACD/Labs Percepta Profilers软件对芦荟中的33种成分与3个已知蛋白质结构进行柔性分子对接和ADMET的预测,并分析其打分函数和结合位点的对接情况。结果显示对接得分高且ADMET特性好的为Aloenin,其它得分较好的有7-(beta-Xylosyl)cephalomannine和Chrysophanol8-O-beta-D-(6'-O-malontl)glucopyranoside,而Aloenin具有最好的潜在药物特性,可做相关的生物活体和临床相关研究来进一步了解它的确切功效,从而研发一种治疗子宫内膜癌的新药。

Using Computer-aided drug design （CADD） technologies to explore the drug properties and binding abilities of the herbal ingredients of aloe vera in endometrial cancer related protein, including AKT1, mTOR and VEGFR2. Surflex-Dock and ACD/Labs Percepta Profilers were used to perform flexible docking and ADMET prediction. The results of this study reported the compound Aloenin has good ADMET properties and achieved high docking score among the 3 targeted proteins. 7-（beta-Xylosyl）cephalomannine and Chrysophanol 8-O-beta-D-（6＇-O-malontl） glucopyranoside also have high score, but Aloenin has the best potential for further in vitro and in vivo studies, which may lead to the discovery of new drug using in the treatment ofendometrial cancer.