Virtual Screening, Molecular Interaction Field, Molecular Dynamics, Docking, Density Functional, and ADMET Properties of Novel AChE Inhibitors in Alzheimer's Disease

• Published in: Journal of biomolecular structure & dynamics Vol. 24; no. 6; pp. 515 - 523
• Main Authors: da Silva, Carlos H. T. P., Carvalho, Ivone, Taft, C. A.
• Format: Journal Article
• Language: English
• Published: England Taylor & Francis Group 01.06.2007
• Subjects: Alzheimer Disease - drug therapy; Calorimetry; Cholinesterase Inhibitors - chemistry; Cholinesterase Inhibitors - therapeutic use; Humans; Hydrogen Bonding; Models, Molecular; Molecular Conformation; User-Computer Interface
• ISSN: 0739-1102; 1538-0254
• DOI: 10.1080/07391102.2007.10507140

Alzheimer's disease (AD) affects approximately 10% of the world's population with 65 years of age, being the most common form of dementia in adults and is characterized by senile plaquets and cholinergic deficits. Many drugs currently used for the treatment of the AD are based on the improvement of cholinergic neurotransmission achieved by Acetylcho- linesterase (AChE) inhibition, the enzyme responsible for acetylcholine hydrolysis. We have focused in this work on the usage of computer-aided molecular design by virtual screening, molecular dynamics with implicit and explicit water solvation, density functional, molecular interaction field studies, docking procedures, ADMET predictions in order to propose novel potential AChE inhibitor for the treatment of Alzheimer's disease.