基于分子对接技术的龙血竭中干预糖尿病血管病变活性成分虚拟筛选

Virtual Screening of Bioactive Components from Draconis Resina for the Treatment of Diabetic Vascular Complications

摘要: 目的：本研究基于分子对接的计算机虚拟筛选技术，对龙血竭中干预糖尿病血管病变活性成分进行探究。方法：通过系统检索数据库文献，收集整理龙血竭的化学成分，构建了其特征性化学成分信息库。运用AutoDockTools-1.5.6分子对接软件，以RAGE蛋白为靶点，对龙血竭的有效成分进行了虚拟筛选。结果：从31个龙血竭主要成分中筛选出结合能小于−5.00 kcal/mol的化合物有7个，包括(25R)-diosgenin、dracaenogenins B、10-hydroxy-11-methoxydracaenone、7,4’-dihydroxyflavone、2’-methoxysocotrin-5’-ol、broussin和7,4’-dihydroxy-8-methoxyhomoisoflavane。结论：基于分子对接技术的龙血竭中干预糖尿病血管病变活性成分虚拟筛选，为后续研究龙血竭治疗糖尿病血管病变的药效物质提供依据。

Abstract: Objective: To explore the bioactive components from Draconis Resina for the treatment of diabetic vascular complications by virtual screening technology. Methods: By systematically searching the database literature and collecting the chemical constituents of Draconis Resina, the chemical information database of Draconis Resina was constructed. Using AutoDockTools-1.5.6 molecular docking software, the effective components of Draconis Resina targeted RAGE protein were virtually screened. Results: Seven compounds with binding energy less than −5.00 kcal/mol were screened from 31 major components of Draconis Resina, including (25R)-diosgenin, dracaenogenins B, 10-hydroxy-11-methoxydracaenone, 7,4’-dihydroxyflavone, 2’-methoxysocotrin-5’-ol, broussin, and 7,4’-dihydroxy-8-methoxyhomoisoflavane. Conclusion: Virtual screening of bioactive com-ponents of Draconis Resina for the treatment of diabetic vascular complications will provide a basis for the further research on the material basis of Draconis Resina.