摘要
目的用现代化学信息学手段和中药化学数据库寻找中药中治疗阿尔茨海默病的多靶药物。方法采用Accelrys公司Discovery Studio分子模拟软件包(版本2.5.5),对蛋白质晶体结构数据库(Protein Data Bank,PDB)中5个阿尔茨海默病相关靶酶的三维结构活性部位进行分析,通过配体对接(Ligandfi)t模块进行分子对接。结果分别以靶酶原配体的打分函数为阈值,筛选出中药化学数据库中6个具有多靶作用的化学成分。结论该研究结果可为新型阿尔茨海默病治疗药物的研制提供参考。
Objective To screen the multi-target Chinese medicine for the treatment of Alzheimer＇s disease（AD） based on chemical informatics and the Chinese medicinal chemical database.Methods The optimized complex structure of the 5 kinds of AD-associated target proteins from Protein Data Bank was analyzed by software package Discovery Studio（2.5.5）of Accerlrys company.Molecular docking was carried out through Ligandfit module.Results With docking score of original inhibitor and the receptor as the threshold values,six compounds from Chinese medicinal chemical database were predicted to have good interactions with those five target proteins.Conclusion It is expected that six identified compounds could be helpful for the development of new AD therapeutic drugs.
出处
《中药新药与临床药理》
CAS
CSCD
北大核心
2010年第3期322-323,330,共3页
Traditional Chinese Drug Research and Clinical Pharmacology
基金
中国博士后基金(20060390721)
广东省中医药局建设中医药强省课题(2008334)
广东省自然科学基金课题(9151063201000050)
关键词
计算机虚拟筛选
中药
阿尔茨海默病
分子对接
多靶药物
Computer virtual screening
Chinese medicine
Alzheimer＇s disease
Molecular docking
Multitarget drugs
