ArticlePloS one2012
Homology modeling of dopamine D2 and D3 receptors: molecular dynamics refinement and docking evaluation.
Article in PloS one, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 28 papers.
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Who cites it
28 citing papers in PubMed.
- Integrative neural mechanisms for social communication of learned vocal behavior.Frontiers in integrative neuroscience · 2025Review
- Unveiling the Differences in Signaling and Regulatory Mechanisms between Dopamine DInternational journal of molecular sciences · 2023Review
- Dopamine, Immunity, and Disease.Pharmacological reviews · 2023Review
- Approach to the specificity and selectivity between D2 and D3 receptors by mutagenesis and binding experiments part I: Expression and characterization of D2 and D3 receptor mutants.Protein science : a publication of the Protein Society · 2022Article
- Identification of Novel Dopamine DMolecules (Basel, Switzerland) · 2022Article
- Article
- Pharmacological and Genetic Evidence of Dopamine Receptor 3-Mediated Vasoconstriction in Isolated Mouse Aorta.Biomolecules · 2021Article
- Fingolimod and Diabetic Retinopathy: A Drug Repurposing Study.Frontiers in pharmacology · 2021Article
- Molecular Dynamics Simulation Techniques as Tools in Drug Discovery and Pharmacology: A Focus on Allosteric Drugs.Methods in molecular biology (Clifton, N.J.) · 2021Article
- Negative Symptoms of Schizophrenia and Dopaminergic Transmission: Translational Models and Perspectives Opened by iPSC Techniques.Frontiers in neuroscience · 2020Review
- Metabolites of Vinca Alkaloid Vinblastine: Tubulin Binding and Activation of Nausea-Associated Receptors.ACS omega · 2019Article
- Distinct Dopamine D₂ Receptor Antagonists Differentially Impact D₂ Receptor Oligomerization.International journal of molecular sciences · 2019Article
- A Complete Assessment of Dopamine Receptor- Ligand Interactions through Computational Methods.Molecules (Basel, Switzerland) · 2019Article
- Article
- Synthesis and pre-clinical evaluation of a potential radiotracer for PET imaging of the dopamine DMedChemComm · 2018Article
- Novel Therapeutics in Glaucoma Management.Current neuropharmacology · 2018Review
- Current Therapeutic Molecules and Targets in Neurodegenerative Diseases Based on in silico Drug Design.Current neuropharmacology · 2018Review
- In Silico Studies Targeting G-protein Coupled Receptors for Drug Research Against Parkinson's Disease.Current neuropharmacology · 2018Article
- Functional roles of T3.37 and S5.46 in the activation mechanism of the dopamine D1 receptor.Journal of molecular modeling · 2017Article
- Efficacy of Hybrid Tetrahydrobenzo[d]thiazole Based Aryl Piperazines D-264 and D-301 at D₂ and D₃ Receptors.Neurochemical research · 2016Article
Corrections and comments
- Erratum issued
Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Dopamine (DA) receptors, a class of G-protein coupled receptors (GPCRs), have been targeted for drug development for the treatment of neurological, psychiatric and ocular disorders. The lack of structural information about GPCRs and their ligand complexes has prompted the development of homology models of these proteins aimed at structure-based drug design. Crystal structure of human dopamine D(3) (hD(3)) receptor has been recently solved. Based on the hD(3) receptor crystal structure we generated dopamine D(2) and D(3) receptor models and refined them with molecular dynamics (MD) protocol. Refined structures, obtained from the MD simulations in membrane environment, were subsequently used in molecular docking studies in order to investigate potential sites of interaction. The structure of hD(3) and hD(2L) receptors was differentiated by means of MD simulations and D(3) selective ligands were discriminated, in terms of binding energy, by docking calculation. Robust correlation of computed and experimental K(i) was obtained for hD(3) and hD(2L) receptor ligands. In conclusion, the present computational approach seems suitable to build and refine structure models of homologous dopamine receptors that may be of value for structure-based drug discovery of selective dopaminergic ligands.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.