New potential AChE inhibitor candidates.
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.
de Paula
A A N
AA
Instituto de Física, Universidade Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil. anevesfisica@yahoo.com.br
Martins
J B L
JB
dos Santos
M L
ML
Nascente
L de C
Lde C
Romeiro
L A S
LA
Areas
T F M A
TF
Vieira
K S T
KS
Gambôa
N F
NF
Castro
N G
NG
Gargano
R
R
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
D002800:Cholinesterase Inhibitors; D010636:Phenols; C038590:cardanol; D000110:Acetylcholinesterase