Molecular modeling and biological evaluation of 2-N,N-dimethylaminecyclohexyl 1-N′,N′-dimethylcarbamate isomers and their methylsulfate salts as cholinesterases inhibitors

This work presents a detailed theoretical and experimental study on the inhibitory properties of 2-N,N-dimethylaminecyclohexyl 1-N′,N′-dimethylcarbamate isomers and their methylsulfate salts against the cholinesterases enzymes. The in vitro inhibition test performed by the Ellman’s method showed that the salt form compounds were more active than the neutral ones in cholinesterases inhibition. The trans salt showed good selectivity towards the inhibition of erythrocyte cholinesterase with a maximum limit around 90% and 55% for the plasma cholinesterase inhibition. Molecular modeling, docking and experimental results performed in this study showed to be important initial steps toward the development of a novel pharmaceuticals in the fight against Alzheimer’s disease.