| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7803304 | European Journal of Medicinal Chemistry | 2011 | 13 Pages |
Abstract
⺠Receptor-dependent 3D-QSAR models of acetylcholinesterase benzylpiperidine inhibitors. ⺠Steric/electrostatic interaction energies are the RD-3D-QSAR independent variables. ⺠Steric term is more important than electrostatic in the human AChE-ligand complexes. ⺠Aromatic gorge (Tyr341, Trp439) and catalytic triad (His447) residues were selected. ⺠Potency prediction for E2020 (donepezil, R-enantiomer) and new designed ligands.
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Authors
Jocley Queiroz Araújo, Monique Araújo de Brito, Lucas Villas Bôas Hoelz, Ricardo Bicca de Alencastro, Helena Carla Castro, Carlos Rangel Rodrigues, Magaly Girão Albuquerque,