CAJ | 학술논문

利用CATALYST系统,由具有相同作用机制,不同结构特征的93个已知的乙酰胆碱酯酶抑制剂(AChEIs)构建出了含有3个疏水单元,1个环芳香性单元和1个氢键受体单元的药效团模型,优化的模型(RMS=0.53, correl=0.93, weight=3.29, config=19.05,total cost-null cost=62.75)可分别作用于乙酰胆碱酯酶的双活性作用部位,并能准确预测用于临床的阿尔茨海默病(AD)治疗的乙酰胆碱酶抑制剂的活性,有利于设计和改造具有新结构的用于AD治疗的乙酰胆碱酶抑制剂.
이용CATALYST계통,유구유상동작용궤제,불동결구특정적93개이지적을선담감지매억제제(AChEIs)구건출료함유3개소수단원,1개배방향성단원화1개경건수체단원적약효단모형,우화적모형(RMS=0.53, correl=0.93, weight=3.29, config=19.05,total cost-null cost=62.75)가분별작용우을선담감지매적쌍활성작용부위,병능준학예측용우림상적아이자해묵병(AD)치료적을선담감매억제제적활성,유리우설계화개조구유신결구적용우AD치료적을선담감매억제제.
Based on ninety three acetylcholinesterase inhibitors (AChEIs) which have the same mechanism of action but are different in structural characteristics, the pharmacophore model for acetylcholinesterase inhibitor was constructed by the CATALYST system. The optimal pharmacophore model with three hydrophobic units, a ring aromatic unit and a hydrogen-bond acceptor unit were confirmed (Weight=3.29, RMS=0.53, total cost-null cost=62.75, Correl=0.93, Config=19.05). This pharmacophore model will act on the double active site of acetylcholinesterase and is able to predict the activity of known acetylcholinesterase inhibitors that are used for clinical treatment of Alzheimer's disease (AD), and can be further used to identify structurally diverse compounds that have higher activity treating with Alzheimer's disease (AD) by virtual screening.