title: New potential AChE inhibitor candidates.
abstract: We have theoretically studied new potential candidates of acetylcholinesterase (AChE) inhibitors designed from cardanol, a non-isoprenoid phenolic lipid of cashew Anacardium occidentale nut-shell liquid. The electronic structure calculations of fifteen molecule derivatives from cardanol were performed using B3LYP level with 6-31G, 6-31G(d), and 6-311+G(2d,p) basis functions. For this study we used the following groups: methyl, acetyl, N,N-dimethylcarbamoyl, N,N-dimethylamine, N,N-diethylamine, piperidine, pyrrolidine, and N,N-methylbenzylamine. Among the proposed compounds we identified that the structures with substitution by N,N-dimethycarbamoyl, N,N-dimethylamine, and pyrrolidine groups were better correlated to rivastigmine, and represent possible AChE inhibitors against Alzheimer disease.
authors.affiliation: Instituto de Física, Universidade Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil. anevesfisica@yahoo.com.br
authors.forename: A A N
authors.initials: AA
authors.lastname: de Paula
authors.forename: J B L
authors.initials: JB
authors.lastname: Martins
authors.forename: M L
authors.initials: ML
authors.lastname: dos Santos
authors.forename: L de C
authors.initials: Lde C
authors.lastname: Nascente
authors.forename: L A S
authors.initials: LA
authors.lastname: Romeiro
authors.forename: T F M A
authors.initials: TF
authors.lastname: Areas
authors.forename: K S T
authors.initials: KS
authors.lastname: Vieira
authors.forename: N F
authors.initials: NF
authors.lastname: Gambôa
authors.forename: N G
authors.initials: NG
authors.lastname: Castro
authors.forename: R
authors.initials: R
authors.lastname: Gargano
mesh_terms: D000110:Acetylcholinesterase / Q000378:metabolism*; D000544:Alzheimer Disease / Q000188:drug therapy; D031021:Anacardium / Q000737:chemistry; D000818:Animals; D002800:Cholinesterase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D004583:Electrons; D004593:Electrophorus / Q000378:metabolism; D006801:Humans; D008958:Models, Molecular; D010636:Phenols / Q000737:chemistry* / Q000494:pharmacology*; D025341:Principal Component Analysis; D013329:Structure-Activity Relationship
chemical_list: D002800:Cholinesterase Inhibitors; D010636:Phenols; C038590:cardanol; D000110:Acetylcholinesterase