title: 3D-QSAR analysis of a new type of acetylcholinesterase inhibitors.
abstract: Acetylcholinesterase (AChE) inhibitors are an important class of medicinal agents used for the treatment of Alzheimer's disease. A screening model of AChE inhibitor was used to evaluate the inhibition of a series of phenyl pentenone derivatives. The assay result showed that some compounds displayed higher inhibitory effects. In order to study the relationship between the bioactivities and the structures, 26 compounds with phenyl pentenone scaffold were analyzed. A 3D-QSAR model was constructed using the method of comparative molecular field analysis (CoMFA). The results of cross-validated R(2)cv=0.629, non-cross-validated R(2)=0.972, SE=0.331, and F=72.41 indicate that the 3D-model possesses an ability to predict the activities of new inhibitors, and the CoMFA model would be useful for the future design of new AChE inhibitors.
authors.affiliation: Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing, 100050, China.
authors.forename: AiLin
authors.initials: A
authors.lastname: Liu
authors.forename: HongMei
authors.initials: H
authors.lastname: Guang
authors.forename: LiYa
authors.initials: L
authors.lastname: Zhu
authors.forename: GuanHua
authors.initials: G
authors.lastname: Du
authors.forename: Simon M Y
authors.initials: SM
authors.lastname: Lee
authors.forename: YiTao
authors.initials: Y
authors.lastname: Wang
mesh_terms: D000110:Acetylcholinesterase / Q000737:chemistry / Q000378:metabolism*; D002800:Cholinesterase Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D008958:Models, Molecular; D010422:Pentanones / Q000737:chemistry / Q000494:pharmacology; D010636:Phenols / Q000737:chemistry / Q000494:pharmacology; D011237:Predictive Value of Tests; D011487:Protein Conformation; D021281:Quantitative Structure-Activity Relationship; D055672:Static Electricity
chemical_list: D002800:Cholinesterase Inhibitors; D010422:Pentanones; D010636:Phenols; D000110:Acetylcholinesterase