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.