查尔酮类衍生物活性作用的虚拟评价  

Virtual evaluation on biological activities of chalcones

作　　者：刘巍[1] 邢洁[1,2] 徐为人[1] 刘鹏[1] 刘冰妮[1] 李祎亮[1] 汤立达[3] 

机构地区：[1]天津药物研究院天津市新药设计与发现重点实验室,天津300193 [2]天津医科大学基础医学院,天津300070 [3]天津药物研究院天津药代动力学与药效动力学省部共建国家重点实验室,天津300193

出　　处：《药物评价研究》2009年第2期110-116,149,共8页Drug Evaluation Research

基　　金：科技部支撑项目(项目编号:2007BAI41B00;课题编号:2007BAI41B01);天津市支撑项目(项目编号:07ZCKFSH00300)

摘　　要：目的:利用理论对接方法对查尔酮类衍生物的可能活性作用进行虚拟评价。方法:选取12个查尔酮类衍生物,收集现有常见靶标的晶体结构,利用Schrdinger软件进行计算,估算测试分子的非特异性对接得分,以分级标准评价选择性。结果:查尔酮类衍生物的选择性靶标涉及癌症、糖脂代谢紊乱、心血管疾病、炎症等。结论:虚拟评价发现的查尔酮类衍生物的活性作用与文献报道相符,该技术具有较大的实用性,本研究为利用理论手段研究中药成分的作用机制进行了有益的尝试。Objective: To evaluate the potential biological activities of chalcones by theoretical docking calculation. Methods: Twelve chalcones derivatives were selected as the ligands. Crystal structures of proteins related to common diseases were used as the receptors for calculation. The Schrdinger software package was employed to dock the molecular into the targets. The grading standard was used to analyze the docking results. Results: Selective targets of chalcones were related to cancer, lipid metabolic disturbance, cardiovascular disease, inflammation, and so on. Conclusion: The biological activities of chalcones founded through virtual evaluation are in accordance with the reports and this technique has great practicality. The study is a meaningful attempt to discover the mechanism of active component in Chinese material medica with a theoretical method.

关 键 词：生物活性 查尔酮 分子对接 靶标 虚拟评价 

分 类 号：R962[医药卫生—药理学]