朱伟;吴钉红;丘小惠;徐文;
ZHU Wei,WU Dinghong,QIU Xiaohui,XU Wen(Guangdong Hospital of Traditional Chinese Medicine,Guangzhou 510106,China)

• 1:广东省中医院

摘要(Abstract)：

采用分子描述符主成分分析、药代动力学参数预测和毒性预测等计算机药物分子辅助设计技术对治疗慢性肾脏病补益类和攻逐类中药所含化学分子的药理学性质进行研究。结果表明计算机药物分子辅助设计技术可以全面直观地体现补益类和攻逐类中药所含化学分子的结构差异,并快速筛选出一批类药性良好的先导化合物。
Tonifying herbs and evil expeling herbs of traditional Chinese medicine(TCM) for chronic kidney diseases in molecular level were studied by computer aided drug design,including analysis of molecular similarity,predictive ADME simulation and predictive toxic simulation.It was found that this technology could distinguish the structure diversity of compounds from TCM,and screen the lead compounds rapidly.

关键词(KeyWords)： 慢性肾脏病;中药;计算机药理
chronic kidney diseases;traditional Chinese medicine(TCM);in silico pharmacology

Abstract:

Keywords:

基金项目(Foundation): 国家自然科学基金项目(81001658);; 广东省自然科学基金项目(9151063201000050);; 广东省中医药局建设中医药强省科研课题(2008334);; 广东省中医院中医药科研专项基金项目(2010015)

作者(Authors): 朱伟;吴钉红;丘小惠;徐文;
ZHU Wei,WU Dinghong,QIU Xiaohui,XU Wen(Guangdong Hospital of Traditional Chinese Medicine,Guangzhou 510106,China)

参考文献(References)：

• [1]郑法雷.慢性肾脏病的危险因素与防治对策[J].临床肾脏病杂志,2009,9(4):185.
• [2]Xu Xiaojie.New concepts and approaches for drug discoverybased on traditional Chinese medicine[J].Drug Discov Today,2006,3(3):247.
• [3]高维娜,李云,张瑞,等.基于中药数据库的HIV抑制剂的筛选[J].药学学报,2006,41(3):241.
• [4]朱伟,陈可冀,徐筱杰.计算机药物虚拟筛选技术在中医药领域的应用前景[J].中国中西医结合杂志,2007,27(3):236.
• [5]Huang Q,Qiao X B,Xu X J.Potential synergismand inhibitors tomultiple target enzymes of Xuefu Zhuyu decoction in cardiac dis-ease therapeutics:a computational approach[J].Bioorg MedChem Lett,2007,17(5):1779.
• [6]李旭东,徐筱杰,胡娟.基于药效团模型从中草药数据库中搜索gpIIb/IIIa受体抑制剂[J].物理化学学报,2008,24(2):307.
• [7]黄钦,乔学斌,徐筱杰.中草药有效成分化合物的化学空间分析[J].物理化学学报,2008,24(4):547.
• [8]吴钉红,徐筱杰.中药补气与活血分子作用机制的计算机模拟[J].物理化学学报,2009,25(3):446.
• [9]San Ramon.Elsevier MDL integrates beilstein database on dis-coverygate[EB/OL].(2007-05-01)[2010-09-17].http://www.symyx.com/
• [10]周家驹,谢桂荣,严新建.中药原植物化学成分手册[M].北京:化学工业出版社,2004.
• [11]Erickson J A,Jalaie M,Robertson D H,et al.Lessons in molec-ular recognition:the effects of ligand and protein flexibility onmolecular docking accuracy[J].J Med Chem,2004,47(1):45.
• [12]Batagelj V,Mrvar A.Pajek-Analysis and visualization of largenetworks[M/OL]//J櫣nger M,Mutzel P.Graph Drawing Soft-ware.Berlin:Springer Press,2003:77[2010-09-17].http://vlado.fmf.uni-lj.si/
• [13]Lipinski C A.Chris Lipinski discusses life and chemistry afterthe rule of five[J].Drug Discov Today,2003,8(1):12.
• [14]朱伟,阮新民,陈可冀.正确认识循证医学在中医药学中应用的现状[J].中医杂志,2006,47(5):333.
• [15]Beresford A P,Selick HE,Tarbit MH.The emerging importanceof predictive ADME simulation in drug discovery[J].Drug Dis-cov Today,2002,7(2):109.