Abstract
To find new drug candidates for treating Alzheimers disease, we used the similarity search technique and GTS-21 as a template to search the Traditional Chinese Medicines Database. The high-score molecules thus obtained were compared with the template through the flexible alignment. Those molecules which had good alignment with GTS- 21 were selected for conducting the docking studies aimed at the α7 nicotinic acetylcholine receptor. The CHARMM22 force field was taken to compute the partial charge and the TABU search was adopted to operate the docking process. The docking results thus obtained were used to compare with that of GTS-21. Those molecules which had better docking results than that of GTS-21 were singled out for further consideration. Finally, it was found through an in-depth structural analysis that Mol 7235 might be a promising candidate for further modification by experiments to make it become an effective drug for treating Alzheimers disease.
Keywords: Alzheimer's disease, α7 receptor, GTS-21, pharmacophore alignment, docking, traditional chinese medicines database
Medicinal Chemistry
Title: Screening for New Agonists Against Alzheimers Disease
Volume: 3 Issue: 5
Author(s): Huiqin Zheng, Dong-Qing Wei, Rui Zhang, Chunfang Wang, Huachun Wei and Kuo-Chen Chou
Affiliation:
Keywords: Alzheimer's disease, α7 receptor, GTS-21, pharmacophore alignment, docking, traditional chinese medicines database
Abstract: To find new drug candidates for treating Alzheimers disease, we used the similarity search technique and GTS-21 as a template to search the Traditional Chinese Medicines Database. The high-score molecules thus obtained were compared with the template through the flexible alignment. Those molecules which had good alignment with GTS- 21 were selected for conducting the docking studies aimed at the α7 nicotinic acetylcholine receptor. The CHARMM22 force field was taken to compute the partial charge and the TABU search was adopted to operate the docking process. The docking results thus obtained were used to compare with that of GTS-21. Those molecules which had better docking results than that of GTS-21 were singled out for further consideration. Finally, it was found through an in-depth structural analysis that Mol 7235 might be a promising candidate for further modification by experiments to make it become an effective drug for treating Alzheimers disease.
Export Options
About this article
Cite this article as:
Zheng Huiqin, Wei Dong-Qing, Zhang Rui, Wang Chunfang, Wei Huachun and Chou Kuo-Chen, Screening for New Agonists Against Alzheimers Disease, Medicinal Chemistry 2007; 3 (5) . https://dx.doi.org/10.2174/157340607781745492
DOI https://dx.doi.org/10.2174/157340607781745492 |
Print ISSN 1573-4064 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6638 |
Call for Papers in Thematic Issues
Carbohydrates in Computational and Medicinal Chemistry
Carbohydrates are the most essential organic molecules and are involved in the maintenance of various physiological and metabolic processes in living organisms. Carbohydrate-based compounds have come to the attention of researchers because of their significant contributions to biological functions, such as cell development and cell proliferation, connections between several cells, ...read more
Recent Advances in the Medicinal Chemistry of Cancer
Scope of the Thematic Issue: Correlation between structure and function is one of the important aspects of the success of anti-cancer compounds associated with their structure-activity interactions, physiology, biochemical, molecular, and genetic processes. Overcoming these obstacles is key to obtaining further insights into developments in rational drug design, bioorganic chemistry, ...read more
- 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
Related Articles
-
Mitotic and Gender Parallels in Alzheimer Disease: Therapeutic Opportunities
Current Drug Targets A Link Between Brain Insulin Resistance and Cognitive Dysfunctions: Targeting Ca2+/cAMP Signalling
Central Nervous System Agents in Medicinal Chemistry The Antioxidant Activities of Natural Polysaccharides
Current Drug Targets The Potential Role of Glycogen Synthase Kinase 3 Inhibitors as Amyotrophic Lateral Sclerosis Pharmacological Therapy
Current Medicinal Chemistry Development and Potential Utility of Dual and Triple NK Receptor Antagonists
Current Topics in Medicinal Chemistry Understanding the Role of Hypoxia Inducible Factor During Neurodegeneration for New Therapeutics Opportunities
Current Neuropharmacology Identifying Patterns in Signs and Symptoms Preceding the Clinical Diagnosis of Alzheimer’s Disease: Retrospective Medical Record Review Study and a Nested Case-control Design
Current Alzheimer Research Neuropsychiatric Symptoms and Functional Status in Alzheimer’s Disease and Vascular Dementia Patients
Current Alzheimer Research Effects of Estrogen in the Brain: Is it a Neuroprotective Agent in Alzheimers Disease?
Current Aging Science Patent Selections
Recent Patents on CNS Drug Discovery (Discontinued) The Role of 5-Hydroxytryptamine in the Pathophysiology of Migraine and its Relevance to the Design of Novel Treatments
Mini-Reviews in Medicinal Chemistry The Role of Atypical Antipsychotic Agents in the Treatment of Schizophrenia and Schizoaffective Disorders in the Elderly
Current Drug Safety Infective Proteins: The Prion Puzzle
Current Protein & Peptide Science Dehydroepiandrosterone (DHEA) and its Sulphate (DHEAS) in Alzheimer’s Disease
Current Alzheimer Research Immunotherapy for Alzheimers Disease: Rational Basis in Ongoing Clinical Trials
Current Pharmaceutical Design The Role of Microglial Cells on Neuroinflammation: Possible Therapeutic Applications
Recent Patents on Regenerative Medicine Receptor Fragments: Intracellular Signaling and Novel Therapeutic Targets
Current Hypertension Reviews Design of Iodine-Lithium-α-Dextrin Liquid Crystal with Potent Antimicrobial and Anti-Inflammatory Properties
Current Pharmaceutical Design Role of Perindopril in the Prevention of Stroke
Recent Patents on Cardiovascular Drug Discovery A Rationale for Curcuminoids for the Prevention or Treatment of Alzheimers Disease
Current Medicinal Chemistry - Immunology, Endocrine & Metabolic Agents