Abstract
In the last years, molecular docking emerged as a powerful tool to investigate the interactions between opioid ligands and their receptors, thus driving the design and development of new selective agonists or antagonists of therapeutic interest. This review especially covers the most representative and recent comparative molecular docking analyses of structurally related compounds, as well as of agonists and antagonists within the active and inactive states of the receptors. The comparative analyses gave important information on the structural determinants responsible for the affinity and selectivity of the ligands, and defined the features responsible for the activation of the receptors. A special section is dedicated to the analyses of recently discovered, unusual agonists lacking of the tyramine pharmacophore, such as Salvinorin A, and the cyclopeptides which comprise the D-Trp-Phe pharmacophoric motif. For the atypical structure of these compounds, the docking proved to be essential to disclose how they interact with and activate the receptors.
Keywords: Opioid receptors, peptides, morphine, fentanyl, endomorphin, molecular docking, salvinorin, D-Trp-Phe, JOM, conformational analysis, ligand-receptor interactions, GPCR
Current Medicinal Chemistry
Title:Molecular Docking of Opiates and Opioid Peptides, a Tool for the Design of Selective Agonists and Antagonists, and for the Investigation of Atypical Ligand-Receptor Interactions
Volume: 19 Issue: 11
Author(s): L. Gentilucci, A. Tolomelli, R. De Marco and R. Artali
Affiliation:
Keywords: Opioid receptors, peptides, morphine, fentanyl, endomorphin, molecular docking, salvinorin, D-Trp-Phe, JOM, conformational analysis, ligand-receptor interactions, GPCR
Abstract: In the last years, molecular docking emerged as a powerful tool to investigate the interactions between opioid ligands and their receptors, thus driving the design and development of new selective agonists or antagonists of therapeutic interest. This review especially covers the most representative and recent comparative molecular docking analyses of structurally related compounds, as well as of agonists and antagonists within the active and inactive states of the receptors. The comparative analyses gave important information on the structural determinants responsible for the affinity and selectivity of the ligands, and defined the features responsible for the activation of the receptors. A special section is dedicated to the analyses of recently discovered, unusual agonists lacking of the tyramine pharmacophore, such as Salvinorin A, and the cyclopeptides which comprise the D-Trp-Phe pharmacophoric motif. For the atypical structure of these compounds, the docking proved to be essential to disclose how they interact with and activate the receptors.
Export Options
About this article
Cite this article as:
Gentilucci L., Tolomelli A., De Marco R. and Artali R., Molecular Docking of Opiates and Opioid Peptides, a Tool for the Design of Selective Agonists and Antagonists, and for the Investigation of Atypical Ligand-Receptor Interactions, Current Medicinal Chemistry 2012; 19 (11) . https://dx.doi.org/10.2174/092986712799945030
DOI https://dx.doi.org/10.2174/092986712799945030 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
Call for Papers in Thematic Issues
Advances in Medicinal Chemistry: From Cancer to Chronic Diseases.
The broad spectrum of the issue will provide a comprehensive overview of emerging trends, novel therapeutic interventions, and translational insights that impact modern medicine. The primary focus will be diseases of global concern, including cancer, chronic pain, metabolic disorders, and autoimmune conditions, providing a broad overview of the advancements in ...read more
Approaches to the treatment of chronic inflammation
Chronic inflammation is a hallmark of numerous diseases, significantly impacting global health. Although chronic inflammation is a hot topic, not much has been written about approaches to its treatment. This thematic issue aims to showcase the latest advancements in chronic inflammation treatment and foster discussion on future directions in this ...read more
Cellular and Molecular Mechanisms of Non-Infectious Inflammatory Diseases: Focus on Clinical Implications
The Special Issue covers the results of the studies on cellular and molecular mechanisms of non-infectious inflammatory diseases, in particular, autoimmune rheumatic diseases, atherosclerotic cardiovascular disease and other age-related disorders such as type II diabetes, cancer, neurodegenerative disorders, etc. Review and research articles as well as methodology papers that summarize ...read more
Chalcogen-modified nucleic acid analogues
Chalcogen-modified nucleosides, nucleotides and oligonucleotides have been of great interest to scientific research for many years. The replacement of oxygen in the nucleobase, sugar or phosphate backbone by chalcogen atoms (sulfur, selenium, tellurium) gives these biomolecules unique properties resulting from their altered physical and chemical properties. The continuing interest in ...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
-
Preparation and Antitumor Effect of N-Trimethylchitosan/Fucoidan Ion-Complex Submicron Particles
Current Nanoscience Editorial (Thematic Issue: Helicobacter pylori Eradication Therapy: Advantages and Disadvantages)
Current Pharmaceutical Design Curcumin: Structure-Activity Relationship Towards its Role as a Versatile Multi-Targeted Therapeutics
Mini-Reviews in Organic Chemistry In Vivo Biodistribution, Pharmacokinetics, and Toxicology of Carbon Nanotubes
Current Drug Metabolism Antimicrobial Effect of Garlic (Allium sativum)
Recent Patents on Anti-Infective Drug Discovery Alternatives to Conventional Vaccines - Mediators of Innate Immunity
Current Drug Targets NF-κB Blockers Gifted by Mother Nature: Prospectives in Cancer Cell Chemosensitization
Current Pharmaceutical Design Limitations of Current Antiretroviral Agents and Opportunities for Development
Current Pharmaceutical Design The Role of Epidermal Growth Factor Receptor in the Management of Gastrointestinal Carcinomas: Present Status and Future Perspectives
Current Pharmaceutical Design Synthesis and Anti-Cancer Activities of Aryl Benzyl Ethers with Fluoro Substituents
Letters in Drug Design & Discovery Sequential Therapy For Helicobacter pylori in Elderly Patients: Effectiveness, Safety and Predictors of Success
Letters in Drug Design & Discovery Enhancing the Site-Specific Targeting of Macromolecular Anticancer Drug Delivery Systems
Current Drug Targets Mammalian Cell Competitions, Cell-in-Cell Phenomena and Their Biomedical Implications.
Current Molecular Medicine Classification of Mass in Two Views Mammograms: Use of Analysis of Variance (ANOVA) for Reduction of the Features
Recent Patents on Medical Imaging Importance of Dietary Supplements to the Health
Current Nutrition & Food Science Graphical Abstracts
Current Nanoscience Synthetic Methods for the Preparation of Triazepandiones and Review of their Applications
Current Organic Chemistry Prostaglandin E2 Receptors as Potential Bone Anabolic Targets – Selective EP4 Receptor Agonists
Current Molecular Pharmacology Synthesis of Combretastatin A-4 Analogs and their Biological Activities
Anti-Cancer Agents in Medicinal Chemistry Ion Transporters in Brain Tumors
Current Medicinal Chemistry