ArticleMolecular diversity2015
Modeling and protein engineering studies of active and inactive states of human dopamine D2 receptor (D2R) and investigation of drug/receptor interactions.
Article in Molecular diversity, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed, 31 citations in OpenAlex.
- Dynamic and thermodynamic impact of L94A, W100A, and W100L mutations on the D2 dopamine receptor bound to risperidone.RSC advances · 2022Article
- Identification of Novel Dopamine DMolecules (Basel, Switzerland) · 2022Article
- Allosteric modulation of dopamine DPharmacological reports : PR · 2022Article
- Preferential Coupling of Dopamine DInternational journal of molecular sciences · 2020Article
- Novel Diels-Alder Type Adducts fromInternational journal of molecular sciences · 2019Article
- Metabolites of Vinca Alkaloid Vinblastine: Tubulin Binding and Activation of Nausea-Associated Receptors.ACS omega · 2019Article
- A Complete Assessment of Dopamine Receptor- Ligand Interactions through Computational Methods.Molecules (Basel, Switzerland) · 2019Article
- Evaluation of the Leaf Essential Oil fromACS omega · 2018Article
- Immunomodulatory Action of Substituted 1,3,4-Thiadiazines on the Course of Myocardial Infarction.Molecules (Basel, Switzerland) · 2018Review
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Authors and funding
4 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Homology model structures of the dopamine D2 receptor (D2R) were generated starting from the active and inactive states of β2-adrenergic crystal structure templates. To the best of our knowledge, the active conformation of D2R was modeled for the first time in this study. The homology models are built and refined using MODELLER and ROSETTA programs. Top-ranked models have been validated with ligand docking simulations and in silico Alanine-scanning mutagenesis studies. The derived extra-cellular loop region of the protein models is directed toward the binding site cavity which is often involved in ligand binding. The binding sites of protein models were refined using induced fit docking to enable the side-chain refinement during ligand docking simulations. The derived models were then tested using molecular modeling techniques on several marketed drugs for schizophrenia. Alanine-scanning mutagenesis and molecular docking studies gave similar results for marketed drugs tested. We believe that these new D2 receptor models will be very useful for a better understanding of the mechanisms of action of drugs to be targeted to the binding sites of D2Rs and they will contribute significantly to drug design studies involving G-protein-coupled receptors in the future.
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