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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。
Through computer-aided drug design, the potential of herbal constituents of aloe to bind to endometrial cancer-associated proteins such as AKT1, mTOR, and VEGFR2 and to analyze potential active ingredients therein as anti-cancer drugs for endometrial cancer was investigated. Surflex-Dock and ACD / Labs Percepta Profilers software were used to predict the molecular docking and ADMET of 33 constituents and 3 known protein structures in aloe and to analyze the relationship between scoring function and docking site. The results showed high docking scores and good ADMET properties for Aloenin, with other scores better being 7- (beta-Xylosyl) cephalomannine and Chrysophanol 8-O-beta-D- (6’-O-malontl) glucopyranoside, Good potential drug characteristics, can do related biological and clinical research to further understand the exact efficacy of its in order to develop a new drug for the treatment of endometrial cancer.