Estudos de QSAR 3D para um conjunto de inibidores de butirilcolinesterase humana

Abstract

Alzheimer’s disease (AD) is considered the main cause of cognitive decline in adults. The available therapies for AD treatment seek to maintain the activity of cholinergic system through the inhibition of the enzyme acetylcholinesterase. However, butyrylcholinesterase (BuChE) can be considered an alternative target for AD treatment. Aiming at developing new BuChE inhibitors, robust QSAR 3D models with high predictive power were developed. The best model presents a good fit (r2 =0.82, q2 =0.76, with two PCs) and high predictive power (r2 predict=0.88). Analysis of regression vector shows that steric properties have considerable importance to the inhibition of the BuChE.