Tags

Type your tag names separated by a space and hit enter

Virtual screening, molecular interaction field, molecular dynamics, docking, density functional, and ADMET properties of novel AChE inhibitors in Alzheimer's disease.
J Biomol Struct Dyn. 2007 Jun; 24(6):515-24.JB

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 Acetylcholinesterase (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.

Links

Publisher Full Text

Authors+Show Affiliations

da Silva CH
Departamento de Ciencias Farmaceuticas, Faculdade de Ciencias Farmaceuticas de Ribeirao Preto, Universidade de Sao Paulo, Avenida do Cafe s/n, Monte Alegre, 14040-903 Ribeirao Preto, Brasil.
Carvalho I
No affiliation info available
Taft CA
No affiliation info available

MeSH

Alzheimer DiseaseCalorimetryCholinesterase InhibitorsHumansHydrogen BondingModels, MolecularMolecular ConformationUser-Computer Interface

Pub Type(s)

Journal Article
Research Support, Non-U.S. Gov't

Language

eng

PubMed ID

17508773

Citation

da Silva, Carlos H T P., et al. "Virtual Screening, Molecular Interaction Field, Molecular Dynamics, Docking, Density Functional, and ADMET Properties of Novel AChE Inhibitors in Alzheimer's Disease." Journal of Biomolecular Structure & Dynamics, vol. 24, no. 6, 2007, pp. 515-24.
da Silva CH, Carvalho I, Taft CA. Virtual screening, molecular interaction field, molecular dynamics, docking, density functional, and ADMET properties of novel AChE inhibitors in Alzheimer's disease. J Biomol Struct Dyn. 2007;24(6):515-24.
da Silva, C. H., Carvalho, I., & Taft, C. A. (2007). Virtual screening, molecular interaction field, molecular dynamics, docking, density functional, and ADMET properties of novel AChE inhibitors in Alzheimer's disease. Journal of Biomolecular Structure & Dynamics, 24(6), 515-24.
da Silva CH, Carvalho I, Taft CA. Virtual Screening, Molecular Interaction Field, Molecular Dynamics, Docking, Density Functional, and ADMET Properties of Novel AChE Inhibitors in Alzheimer's Disease. J Biomol Struct Dyn. 2007;24(6):515-24. PubMed PMID: 17508773.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Virtual screening, molecular interaction field, molecular dynamics, docking, density functional, and ADMET properties of novel AChE inhibitors in Alzheimer's disease. AU - da Silva,Carlos H T P, AU - Carvalho,Ivone, AU - Taft,C A, PY - 2007/5/19/pubmed PY - 2007/9/19/medline PY - 2007/5/19/entrez SP - 515 EP - 24 JF - Journal of biomolecular structure & dynamics JO - J Biomol Struct Dyn VL - 24 IS - 6 N2 - 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 Acetylcholinesterase (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. SN - 0739-1102 UR - https://www.unboundmedicine.com/medline/citation/17508773/Virtual_screening_molecular_interaction_field_molecular_dynamics_docking_density_functional_and_ADMET_properties_of_novel_AChE_inhibitors_in_Alzheimer's_disease_ L2 - https://www.tandfonline.com/doi/full/10.1080/07391102.2007.10507140 DB - PRIME DP - Unbound Medicine ER -