Functional dienes as potential anticholinesterase agents: a study of structure-activity relationships / Dienos funcionalizados como potenciais agentes anticolinesterásicos: um estudo de relação estrutura-atividade

Abstract

In this article we report the structure-activity relationships of a series of functionalized dienes, for which studies of anticholinesterase potential have been carried out in silico studies. The data obtained by molecular docking were related to the experimental data obtained previously. These experimental models were used to correlate the inhibition of the human acetylcholinesterase enzyme (PDB ID 4M0E), a molecular target validated for the development of new drugs for the treatment of Alzheimer's disease. Physical-chemical descriptors and molecular properties were calculated. These were related to the activity to do a rational analysis, preferable in the development of new anticholinesterase agents that may be candidates for chemotherapy treatment of Alzheimer's Disease.