查尔酮类衍生物活性作用的虚拟评价Virtual-天津中草药杂志社.PDF

- 110 - Drug Evaluation Research Vol.32 No.2 December 2009 查尔酮类衍生物活性作用的虚拟评价 1 1,2 1 1 1 1 3 刘 巍 ，邢 洁 ，徐为人 ，刘 鹏 ，刘冰妮 ，李祎亮 ，汤立达 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 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Schrödinger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。 关键词 生物活性；查尔酮；分子对接；靶标；虚拟评价 中图分类号：R962 文献标志码：A 文章编号：1674–6376（2009）02–0110–08 Virtual evaluation on biological activities of chalcones 1 1,2 1 1 1 1 3 LIU Wei , XING Jie , XU Wei-ren , LIU Peng , LIU Bing-ni , LI Yi-liang , TANG Li-da 1 Tianjin Key Laboratory of Molecular Design and Drug Discovery, Tianjin Institute of Pharmaceutical Research, Tianjin 300193, China; 2 School of Fundamental Medical Sciences, Tianjin Medical University, Tianjin 300070, China; 3 Tianjin State Key Laboratory of Pharmacokinetics and Pharmacodynamics, Tianjin Institute of Pharmaceutical Research, Tianjin 300193, China Abstract 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 Schrödinger 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 distur