Abstract
Alzheimer's disease (AD) is a neurodegenerative disease characterized by a low acetylcholine (ACh) concentration in the hippocampus and cortex. ACh is a neurotransmitter hydrolyzed by acetylcholinesterase (AChE). Therefore, it is not surprising that AChE inhibitors (AChEIs) have shown better results in the treatment of AD than any other strategy. To improve the effects of AD, many researchers have focused on designing and testing new AChEIs. One of the principal strategies has been the use of computational methods (structural bioinformatics or in silico methods).
In this review, we summarize the in silico methods used to enhance the understanding of AChE, particularly at the binding site, to design new AChEIs. Several computational methods have been used, such as docking approaches, molecular dynamics studies, quantum mechanical studies, electronic properties, hindrance effects, partition coefficients (Log P) and molecular electrostatic potentials surfaces, among other physicochemical methods that exhibit quantitative structure-activity relationships.
Keywords: In silico methods, docking, acetylcholinesterase, molecular dynamics, sequence alignment, Alzheimer's disease, AChEIs, hindrance effects, SAR, Protein Data Bank
Current Medicinal Chemistry
Title: In Silico Methods to Assist Drug Developers in Acetylcholinesterase Inhibitor Design
Volume: 18 Issue: 8
Author(s): J. A. Bermudez-Lugo, M. C. Rosales-Hernandez, O. Deeb, J. Trujillo-Ferrara and J. Correa-Basurto
Affiliation:
Keywords: In silico methods, docking, acetylcholinesterase, molecular dynamics, sequence alignment, Alzheimer's disease, AChEIs, hindrance effects, SAR, Protein Data Bank
Abstract: Alzheimer's disease (AD) is a neurodegenerative disease characterized by a low acetylcholine (ACh) concentration in the hippocampus and cortex. ACh is a neurotransmitter hydrolyzed by acetylcholinesterase (AChE). Therefore, it is not surprising that AChE inhibitors (AChEIs) have shown better results in the treatment of AD than any other strategy. To improve the effects of AD, many researchers have focused on designing and testing new AChEIs. One of the principal strategies has been the use of computational methods (structural bioinformatics or in silico methods).
In this review, we summarize the in silico methods used to enhance the understanding of AChE, particularly at the binding site, to design new AChEIs. Several computational methods have been used, such as docking approaches, molecular dynamics studies, quantum mechanical studies, electronic properties, hindrance effects, partition coefficients (Log P) and molecular electrostatic potentials surfaces, among other physicochemical methods that exhibit quantitative structure-activity relationships.
Export Options
About this article
Cite this article as:
A. Bermudez-Lugo J., C. Rosales-Hernandez M., Deeb O., Trujillo-Ferrara J. and Correa-Basurto J., In Silico Methods to Assist Drug Developers in Acetylcholinesterase Inhibitor Design, Current Medicinal Chemistry 2011; 18 (8) . https://dx.doi.org/10.2174/092986711795029681
DOI https://dx.doi.org/10.2174/092986711795029681 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
- Author Guidelines
- Graphical Abstracts
- Fabricating and Stating False Information
- Research Misconduct
- Post Publication Discussions and Corrections
- Publishing Ethics and Rectitude
- Increase Visibility of Your Article
- Archiving Policies
- Peer Review Workflow
- Order Your Article Before Print
- Promote Your Article
- Manuscript Transfer Facility
- Editorial Policies
- Allegations from Whistleblowers
- Announcements
Related Articles
-
Zoledronic Acid Use and Risk of Cognitive Decline among Elderly Women and Men with Osteoporosis
Endocrine, Metabolic & Immune Disorders - Drug Targets Stem Cell Research and Therapy for Liver Disease
Current Stem Cell Research & Therapy Can Trehalose Prevent Neurodegeneration? Insights from Experimental Studies
Current Drug Targets Increasing Progenitor Cell Proliferation in the Sub-Ventricular Zone: A Therapeutic Treatment for Progressive Multiple Sclerosis?
Recent Patents on Drug Delivery & Formulation A Review of Depsipeptide and Other Histone Deacetylase Inhibitors in Clinical Trials
Current Pharmaceutical Design Synthesis and Biological Activities of Substituted Benzoxazepine: A Review
Mini-Reviews in Organic Chemistry Update on the Important New Drug Target in Cardiovascular Medicine – the Vascular Glycocalyx
Cardiovascular & Hematological Disorders-Drug Targets Isolation and Characterization of a Trypsin-Chymotrypsin Inhibitor from the Seeds of Green Lentil (Lens culinaris)
Protein & Peptide Letters Endogenous Agmatine Inhibits Cerebral Vascular Matrix Metalloproteinases Expression by Regulating Activating Transcription Factor 3 and Endothelial Nitric Oxide Synthesis
Current Neurovascular Research Salvianolate Blocks Apoptosis During Myocardial Infarction by Down Regulating miR-122-5p
Current Neurovascular Research Effective Classification of Major Depressive Disorder Patients Using Machine Learning Techniques
Recent Patents on Computer Science The Development of Pro-Apoptotic Cancer Therapeutics
Mini-Reviews in Medicinal Chemistry Menthol – Pharmacology of an Important Naturally Medicinal “Cool”
Mini-Reviews in Medicinal Chemistry The Nanostructure of the Oriental Hornet (Hymenoptera, Vespinae) Cuticle and Silk and Some of their Biophysical Properties
Current Nanoscience Immunological Disturbances and Neuroimaging Findings in Major Depressive Disorder (MDD) and Alcohol Use Disorder (AUD) Comorbid Patients
Current Topics in Medicinal Chemistry The Protective Role of Heme Oxygenase-1 in Cerebral Ischemia
Central Nervous System Agents in Medicinal Chemistry State of the Evidence: Intimate Partner Violence and HIV/STI Risk Among Adolescents
Current HIV Research Application of the Co-Agonist Concerted Transition Model to Analysis of GABAA Receptor Properties
Current Neuropharmacology Targeting Transcription Factor Binding to DNA by Competing with DNA Binders as an Approach for Controlling Gene Expression
Current Topics in Medicinal Chemistry T-Cell Zeta Chain Expression, Phosphorylation and Degradation and their Role in T-Cell Signal Transduction and Immune Response Regulation in Health And Disease
Current Signal Transduction Therapy