鸡骨草保肝降脂有效成分分子对接筛选研究  

Screening of the hepatoprotective and lipid-lowering active compounds from Herba Abri by molecular docking technology

作　　者：袁旭江[1] 霍务贞[1] 鲁湘鄂[1] 吴燕红[1] YUAN Xujiang HUO Wuzhen LU Xiang＇e WU Yanhong(Research＆Development Institute of Chinese Materia Medica, Guangdong Pharmaceutical University/Class III Laboratory of Modern Chinese Medicine Preparation, State Administration of Traditional Chinese Medicine, Guangzhou 510006, China)

机构地区：[1]广东药科大学中药开发研究所/国家中医药管理局三级实验室,广东广州510006

出　　处：《广东药学院学报》2016年第5期565-571,共7页Academic Journal of Guangdong College of Pharmacy

基　　金：广东省自然科学基金博士启动项目(2016A030310302);广东省科学技术厅-广东中医药科学院科研联合项目(2014A020221105)

摘　　要：目的利用分子对接技术筛选鸡骨草降脂保肝抗感染主要有效物质基础。方法选取与鸡骨草功效和疾病防治相关的10个活性受体,采用分子对接技术对鸡骨草所含55个已知化合物和7个肝病治疗药物进行模拟筛选,预测化合物的吸收、分配、代谢、排泄和毒性(ADMET),比较分析各化合物与受体的对接能力。结果鸡骨草化合物与受体结合的能力大小顺序为酰胺类成分>黄酮类成分>生物碱和其他小分子>皂苷类,从中筛选出23个得分较高的成分,主要为酰胺类成分、黄酮糖苷和小分子等成分,ADMET预测结果提示这些成分不与CYP2D6和血浆蛋白结合,以游离状态进入血液发挥药效作用,可能为鸡骨草保肝降脂抗感染的主要有效成分。结论本法有助于寻找和筛选鸡骨草保肝降脂最具潜力有效成分,为创新药物研发和提升药材质量评价标准指标选择等方面奠定依据和基础。Objective To screen and predict the potential hepatoprotective,lipid-lowering and antiinflammatory active compounds from Herba Abri by molecular docking technology. Method 10 active receptors related with liver diseases were docked with 55 compounds of Herba Abri and 7 positive hepatic drugs for prediction of their absorption,distribution,metabolism,excretion and toxicity（ ADMET） and comparative analysis of docking energy. Result The docking energy of all the compounds were in the order：amides flavonoids alkaloids and other small molecules saponins. The 23 compounds＇ scores above 20 were consisted of amides,flavonoid glycosides and small molecules. ADMET suggested that they did not combine with CYP2D6 or plasma protein and could enter the blood and play a role in the free state. The results indicated these molecules were possibly the main active compounds in Herba Abri with hepatoprotective,lipid-lowering and anti-inflammatory effects. Conclusion The method is helpful to find out the most potential active compounds from Herba Abri with hepatoprotective,lipid-lowering and antiinflammatory effects,and to lay a good foundation for innovative drug development and improving the index selection of medicinal quality evaluation standard.

关 键 词：分子对接技术 鸡骨草 保肝 降脂 抗感染 有效成分 

分 类 号：R284[医药卫生—中药学]