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 |
- 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
-
Neuroprotective Role of Natural Polyphenols
Current Topics in Medicinal Chemistry Antitumor Titanium Compounds
Mini-Reviews in Medicinal Chemistry VEGF Signal System: The Application of Antiangiogenesis
Current Medicinal Chemistry Side Effects of AAS Abuse: An Overview
Mini-Reviews in Medicinal Chemistry CARING (CAncer Risk and INsulin analoGues): The Association of Diabetes Mellitus and Cancer Risk with Focus on Possible Determinants - A Systematic Review and a Meta-Analysis
Current Drug Safety Synthesis and Characterization of Fe-Based Metal and Oxide Based Nanoparticles: Discoveries and Research Highlights of Potential Applications in Biology and Medicine
Recent Patents on Nanotechnology β-Carboline Alkaloids: Biochemical and Pharmacological Functions
Current Medicinal Chemistry The Signal Pathway of Antibiotic Alternatives on Intestinal Microbiota and Immune Function
Current Protein & Peptide Science Aminoacyl-tRNA Synthetases, Indispensable Players in Lung Tumorigenesis
Protein & Peptide Letters Advanced Diabetes Care: Three Levels of Prediction, Prevention & Personalized Treatment
Current Diabetes Reviews Molecular Mechanisms of Tumor Invasion and Metastasis: An Integrated View
Current Molecular Medicine Phytotherapeutic Agents for Benign Prostatic Hyperplasia: An Overview
Mini-Reviews in Medicinal Chemistry Plant-Derived Polyphenols in Human Health: Biological Activity, Metabolites and Putative Molecular Targets
Current Drug Metabolism Current and Emerging Systemic Therapy in Gastro-Esophageal Cancer “The Old and New Therapy for Metastatic Disease, The Role of Adjuvant and Neoadjuvant Therapy for Localized Disease”
Current Clinical Pharmacology From Concept to Reality: The Long Road to c-Met and RON Receptor Tyrosine Kinase Inhibitors for the Treatment of Cancer
Anti-Cancer Agents in Medicinal Chemistry Editorial [Hot Topic: How Drugs may Work to Better Protect the Gastrointestinal Tract: Mechanisms Involved in Gastrointestinal Tract Protection]
Current Pharmaceutical Design Thymic Immunosuppressive Pentapeptide (TIPP) Shown Anticancer Activity in Breast Cancer and Chronic Myeloid Leukemia Both <i>In Vitro</i> and <i>In Vivo</i>
Protein & Peptide Letters Therapeutic Targeting of Toll-Like Receptors in Gastrointestinal Inflammation
Current Pharmaceutical Design Oral Mucosal Immunization: Recent Advancement and Future Prospects
Current Immunology Reviews (Discontinued) EGFR(S) Inhibitors in the Treatment of Gastro-Intestinal Cancers: Whats New?
Current Drug Targets