Virtual Screening,Molecular Interaction Field,Molecular Dynamics,Docking, Density Functional,and ADMET Properties of Novel AChE Inhibitors in Alzheimer's Disease |
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| Authors: | Carlos H. T. P. da Silva Ivone Carvalho C. A. Taft |
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| Affiliation: | 1. Departamento de Ciências Farmacêuticas Faculdade de Ciências Farmacêuticas de Ribeir?o Preto , Universidade de S?o Paulo , Av. do Café, s/n, Monte Alegre, 14040-903 , Ribeir?o Preto , Brasil;2. Centro Brasileiro de Pesquisas Físicas , Rua Dr. Xavier Sigaud 150, Urca, 22290-180 , Rio de Janeiro , Brasil |
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| Abstract: | ![]()
Abstract 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. |
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