龙血竭抗癌成分的虚拟筛选及体外抗癌活性检测验证

应用计算机辅助虚拟筛选技术研究龙血竭抗癌活性成分. 以HER2为靶蛋白受体，对龙血竭149种已知化合物进行了虚拟筛选，对其中具有潜在活性的成分进行了体外HER2影响测定以及SK-Br-3抗癌活性检测验证. 结果表明， HER2靶蛋白分子对接模型具有较强的活性分子富集能力，与HER2受体有效对接、具有抗癌潜力的活性分子主要为二氢查耳酮、黄烷、甾体以及芪类成分，与HER2胞外域和胞内域结合的4种成分及能与HER2胞内域结合的3种成分均能显著的抑制体外HER2活性，其中反式3-甲氧基-4′,5-二羟基二苯乙烯、反式3,4′,5-三羟基二苯乙烯能够抑制SK-Br-3癌细胞增殖、改变细胞周期，引发SK-Br-3极显著凋亡，具有良好的体外抗癌活性，可为龙血竭抗癌药物的研发提供基础数据. 

Virtual Screening of Anticancer Components of Dragon’s Blood and Validating of Anticancer Activity in Vitro

To study anticancer compounds of dragon’s blood, taking HER2 as the target protein receptor, 149 known compounds were virtually screened based on computer-aided screening technology. The potential active components were tested for the effects on HER2 activity in vitro and the anticancer activity on human breast cancer cell SK-BR-3. The results show that the molecular docking model of the HER2 target protein possesses stronger enrichment ability for active molecules. The molecules that can effectively dock with HER2 and have anticancer potential are mainly dihydrochalcones, flavanes, steroids and stilbenes. Among them, four can bind to extracellular and intracellular domain of HER2, and three can bind to intracellular domain of HER2, they all have significant inhibitory effects on HER2 in vitro. Trans-3-methoxy-4',5-dihydroxystilbene and trans-3,4',5-trihydroxystilbene show significant anticancer effects on SK-Br-3 in vitro and can inhibit cancer cell proliferation, change cell cycle, and cause SK-Br-3 very significant apoptosis, which provide a basis data for the development of dragon's blood anticancer drugs.