新型四氢异喹啉类AChE抑制剂的虚拟筛选

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。

Virtual Screening of Novel Tetrahydroisoquinoline Derivatives as the Acetylcholinesterase Inhibitor

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.