| Title : Hologram QSAR models of 4-[(diethylamino)methyl]-phenol inhibitors of acetyl\/butyrylcholinesterase enzymes as potential anti-Alzheimer agents - de Souza_2012_Molecules_17_9529 |
| Author(s) : de Souza SD , de Souza AM , de Sousa AC , Sodero AC , Cabral LM , Albuquerque MG , Castro HC , Rodrigues CR |
| Ref : Molecules , 17 :9529 , 2012 |
|
Abstract :
Hologram QSAR models were developed for a series of 36 inhibitors (29 training set and seven test set compounds) of acetyl/butyrylcholinesterase (AChE/BChE) enzymes, an attractive molecular target for Alzheimer's disease (AD) treatment. The HQSAR models (N = 29) exhibited significant cross-validated (AChE, q2 = 0.787; BChE, q2 = 0. 904) and non-cross-validated (AChE, r2 = 0.965; BChE, r2= 0.952) correlation coefficients. The models were used to predict the inhibitory potencies of the test set compounds, and agreement between the experimental and predicted values was verified, exhibiting a powerful predictive capability. Contribution maps show that structural fragments containing aromatic moieties and long side chains increase potency. Both the HQSAR models and the contribution maps should be useful for the further design of novel, structurally related cholinesterase inhibitors. |
| PubMedSearch : de Souza_2012_Molecules_17_9529 |
| PubMedID: 22878227 |
de Souza SD, de Souza AM, de Sousa AC, Sodero AC, Cabral LM, Albuquerque MG, Castro HC, Rodrigues CR (2012)
Hologram QSAR models of 4-[(diethylamino)methyl]-phenol inhibitors of acetyl\/butyrylcholinesterase enzymes as potential anti-Alzheimer agents
Molecules
17 :9529
de Souza SD, de Souza AM, de Sousa AC, Sodero AC, Cabral LM, Albuquerque MG, Castro HC, Rodrigues CR (2012)
Molecules
17 :9529