广州化工
廣州化工
엄주화공
GUANGZHOU CHEMICAL INDUSTRY AND TECHNOLOGY
2011年
14期
18-20
,共3页
Corydaline%分子对接%乙酰胆碱酯酶抑制剂
Corydaline%分子對接%乙酰膽堿酯酶抑製劑
Corydaline%분자대접%을선담감지매억제제
Corydaline%molecular docking%AChE inhibitor
运用分子对接软件GOLD，研究了延胡索类生物碱corydaline与乙酰胆碱酯酶的结合模型，以coryaaline为先导化合物，设计与虚拟筛选一系列四氢异喹啉衍生物。预测活性做好的化合物1A环与Trp84发生π-π堆积；质子化的氮原子与Phe330发生阳离子-π作用；B环与Trp279发生π-π作用；1位的羟甲基、4位甲氧基、C环上的甲氧基分别与Tyr334、Tyr21、Tyrl30形成氢键作用。
運用分子對接軟件GOLD，研究瞭延鬍索類生物堿corydaline與乙酰膽堿酯酶的結閤模型，以coryaaline為先導化閤物，設計與虛擬篩選一繫列四氫異喹啉衍生物。預測活性做好的化閤物1A環與Trp84髮生π-π堆積；質子化的氮原子與Phe330髮生暘離子-π作用；B環與Trp279髮生π-π作用；1位的羥甲基、4位甲氧基、C環上的甲氧基分彆與Tyr334、Tyr21、Tyrl30形成氫鍵作用。
운용분자대접연건GOLD，연구료연호색류생물감corydaline여을선담감지매적결합모형，이coryaaline위선도화합물，설계여허의사선일계렬사경이규람연생물。예측활성주호적화합물1A배여Trp84발생π-π퇴적；질자화적담원자여Phe330발생양리자-π작용；B배여Trp279발생π-π작용；1위적간갑기、4위갑양기、C배상적갑양기분별여Tyr334、Tyr21、Tyrl30형성경건작용。
Molecular docking software GOLD was introduced to investigate the binding mode of Corydaline. Virtual screening was performed with a lead compound of Corydaline. Molecular docking model indicated that the phenyl group A of the compounds binds with Trp84 via -π - stacking interaction, the positively charged nitrogen atom interacts with Phe330 by cation - π interaction, the phenyl group B interacted with Trp279by π - stacking, 1 - methylol, 4 - methoxy and a methoxy of group C form hydrogen bonds with Tyr334, Tyr21, Tyrl30, respectively.
