广州化工
廣州化工
엄주화공
GUANGZHOU CHEMICAL INDUSTRY AND TECHNOLOGY
2012年
8期
102-105,111
,共5页
阿尔茨海默病%乙酰胆碱酯酶抑制剂%GOLD%分子对接%虚拟筛选
阿爾茨海默病%乙酰膽堿酯酶抑製劑%GOLD%分子對接%虛擬篩選
아이자해묵병%을선담감지매억제제%GOLD%분자대접%허의사선
Alzheimer's Disease%acetylcholinesterase (AChE) inhibitor%molecular docking%GOLD%virtualscreening
通过考察GOLD对已知的TcAChE复合物中配体的结合构象的重现性,评价了其对AChE体系的分子对接的可靠性。运用分子设计方法,虚拟筛选了一系列具有不同碳链长度和取代基的四氢异喹啉类化合物（延胡索类生物碱corydaline开环衍生物）,并分析了得分较高的配体分子与受体蛋白的相互结合作用。
通過攷察GOLD對已知的TcAChE複閤物中配體的結閤構象的重現性,評價瞭其對AChE體繫的分子對接的可靠性。運用分子設計方法,虛擬篩選瞭一繫列具有不同碳鏈長度和取代基的四氫異喹啉類化閤物（延鬍索類生物堿corydaline開環衍生物）,併分析瞭得分較高的配體分子與受體蛋白的相互結閤作用。
통과고찰GOLD대이지적TcAChE복합물중배체적결합구상적중현성,평개료기대AChE체계적분자대접적가고성。운용분자설계방법,허의사선료일계렬구유불동탄련장도화취대기적사경이규람류화합물（연호색류생물감corydaline개배연생물）,병분석료득분교고적배체분자여수체단백적상호결합작용。
The reliability of AChE molecular docking system in GOLD was evaluated, by studying the reproducibility of the experimental binding poses lished molecular docking method, a kind of cordalis alkaloids） with tion between receptor protein and of the known TcAChE a series of derivatives ligands. With the method of molecular designing and the estab- of tetrahydroisoquinoline （ the open ring derivatives of corydaline, different substituted group and different carbon linkage were screened, and the interac- designed ligands with high fitness scores in virtual screening was also analyzed.
