Abstract
Computational methodologies are used to increase the efficiency of drug discovery process by rendering the design of new drug candidates more rapid and cost-efficient. In silico techniques can be divided in two main groups. Structure-based drug design procedures can be applied (such as docking simulations) if the target is known from experimental (i.e., X-ray crystallographic studies, NMR studies) or theoretical sources (receptor structure built by homology modeling techniques). Otherwise, ligand-based drug design methods can be used (e.g., QSAR or 3D QSAR models, pharmacophoric models) based on the analysis of a number of ligands known to act with a common mechanism of action. Adenosine receptors (ARs) are a family of G-protein coupled receptors (GPCRs) of great interest as targets for therapeutic intervention. Due partly to the lack of reliable adenosine receptor structures, ligand-based drug discovery methods remain the major computational molecular modeling approach applied in the research of new AR ligands. The scope of this review is to summarize the results on pharmacophoric models and 3D QSAR studies concerning AR ligands. In particular, the review will focus on the use of such ligand-based computational techniques for the identification of new AR ligands and/or for their optimization.
Keywords: Pharmacophore, 3D QSAR, CoMFA, adenosine receptors
Current Topics in Medicinal Chemistry
Title: Pharmacophoric Models and 3D QSAR Studies of the Adenosine Receptor Ligands
Volume: 10 Issue: 10
Author(s): C. Tintori, F. Manetti and M. Botta
Affiliation:
Keywords: Pharmacophore, 3D QSAR, CoMFA, adenosine receptors
Abstract: Computational methodologies are used to increase the efficiency of drug discovery process by rendering the design of new drug candidates more rapid and cost-efficient. In silico techniques can be divided in two main groups. Structure-based drug design procedures can be applied (such as docking simulations) if the target is known from experimental (i.e., X-ray crystallographic studies, NMR studies) or theoretical sources (receptor structure built by homology modeling techniques). Otherwise, ligand-based drug design methods can be used (e.g., QSAR or 3D QSAR models, pharmacophoric models) based on the analysis of a number of ligands known to act with a common mechanism of action. Adenosine receptors (ARs) are a family of G-protein coupled receptors (GPCRs) of great interest as targets for therapeutic intervention. Due partly to the lack of reliable adenosine receptor structures, ligand-based drug discovery methods remain the major computational molecular modeling approach applied in the research of new AR ligands. The scope of this review is to summarize the results on pharmacophoric models and 3D QSAR studies concerning AR ligands. In particular, the review will focus on the use of such ligand-based computational techniques for the identification of new AR ligands and/or for their optimization.
Export Options
About this article
Cite this article as:
Tintori C., Manetti F. and Botta M., Pharmacophoric Models and 3D QSAR Studies of the Adenosine Receptor Ligands, Current Topics in Medicinal Chemistry 2010; 10 (10) . https://dx.doi.org/10.2174/156802610791293118
DOI https://dx.doi.org/10.2174/156802610791293118 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
Call for Papers in Thematic Issues
Medicinal Chemistry Advancement in Life-Threatening Diseases
The current issue will highlight concise reports that specify ground-breaking insights, including the novel discovery of drug targets and their action mechanism or drugs of novel classes. These are projected to encourage medicinal chemistry future efforts to address the most challenging medical needs. The current issue highlights further efforts to ...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
- Announcements
Related Articles
-
Thrombolysis in Ischemic Stroke: Focus on New Treatment Strategies
Recent Patents on Cardiovascular Drug Discovery Hepatic PPARs: Their Role in Liver Physiology, Fibrosis and Treatment
Current Medicinal Chemistry microRNA Biogenesis Pathway as a Therapeutic Target for Human Disease and Cancer
Current Pharmaceutical Design Delivery of Curcumin and Medicinal Effects of the Copper(II)-Curcumin Complexes
Current Pharmaceutical Design Dynamic Ventricular Repolarisation: From Physiology to Prognosis
Current Cardiology Reviews Apigenin and Breast Cancers: From Chemistry to Medicine
Anti-Cancer Agents in Medicinal Chemistry Dopexamine After Heart Surgery: An Uncommonly Used, Though Useful Inotropic Agent
Recent Patents on Cardiovascular Drug Discovery Gender Disparity in Lipid Target Achievements in High and Very High Atherosclerotic Cardiovascular Disease Risk Patients in the Arabian Gulf
Current Vascular Pharmacology Cross Talk Among Leukocytes, Platelets, and Endothelial Cells and its Relevance to Atherosclerosis and Coronary Heart Disease
Current Nutrition & Food Science Novel Drugs for Chronic Lymphoid Leukemias: Mechanism of Action and Therapeutic Activity
Current Medicinal Chemistry Management of Acute Coronary Syndromes in Patients with Renal Insufficiency
Current Cardiology Reviews The Role of Intravenous Dihydropyridine Calcium Channel Blockers in the Perioperative Management of Patients Undergoing Coronary Artery Bypass Surgery
Current Vascular Pharmacology Formulation, Evaluation and Optimization of Self-Nano Emulsifying Drug Delivery System Containing Felodipine
Micro and Nanosystems The Involvement of TNF-α in Cognitive Dysfunction Associated with Major Depressive Disorder: An Opportunity for Domain Specific Treatments
Current Neuropharmacology Phentermine and Topiramate Extended-Release for the Obesity: New Kids on the Block
Recent Patents on Cardiovascular Drug Discovery Clarithromycin Attenuates Left Ventricular Remodeling and Dysfunction after Pressure Overload in Mice
Immunology, Endocrine & Metabolic Agents in Medicinal Chemistry (Discontinued) Current Treatment Concepts of Philadelphia-Negative MPN
Current Cancer Drug Targets Sleep-Related Disorders, Diabetes and Obesity: Understanding the Facts
Current Respiratory Medicine Reviews Nitric Oxide and Oral Diseases: Can We Talk About It?
Cardiovascular & Hematological Agents in Medicinal Chemistry Tumour-Specific Uptake of Anti-Cancer Drugs: The Future is Here
Current Drug Metabolism