ArticleChemMedChem2012
Investigation of D₂ receptor-agonist interactions using a combination of pharmacophore and receptor homology modeling.
Article in ChemMedChem, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed, 18 citations in OpenAlex.
- Quinpirole inhibits levodopa-induced dyskinesias at structural and behavioral levels: Efficacy negated by co-administration of isradipine.Experimental neurology · 2023Article
- Reversible Photocontrol of Dopaminergic Transmission in Wild-Type Animals.International journal of molecular sciences · 2022Article
- Identification of Novel Dopamine DMolecules (Basel, Switzerland) · 2022Article
- Modeling and protein engineering studies of active and inactive states of human dopamine D2 receptor (D2R) and investigation of drug/receptor interactions.Molecular diversity · 2015Article
- Development of 7TM receptor-ligand complex models using ligand-biased, semi-empirical helix-bundle repacking in torsion space: application to the agonist interaction of the human dopamine D2 receptor.Journal of computer-aided molecular design · 2013Article
- Investigation of D₁ receptor-agonist interactions and D₁/D₂ agonist selectivity using a combination of pharmacophore and receptor homology modeling.ChemMedChem · 2012Article
- Comparative molecular field analysis and molecular dynamics studies of the dopamine DMedicinal chemistry research : an international journal for rapid communications on design and mechanisms of action of biologically active agentsArticle
Corrections and comments
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A combined modeling approach was used to identify structural factors that underlie the structure-activity relationships (SARs) of full dopamine D₂ receptor agonists and structurally similar inactive compounds. A 3D structural model of the dopamine D₂ receptor was constructed, with the agonist (-)-(R)-2-OH-NPA present in the binding site during the modeling procedure. The 3D model was evaluated and compared with our previously published D₂ agonist pharmacophore model. The comparison revealed an inconsistency between the projected hydrogen bonding feature (Ser-TM5) in the pharmacophore model and the TM5 region in the structure model. A new refined pharmacophore model was developed, guided by the shape of the binding site in the receptor model and with less emphasis on TM5 interactions. The combination of receptor and pharmacophore modeling also identified the importance of His393⁶·⁵⁵ for agonist binding. This convergent 3D pharmacophore and protein structure modeling strategy is considered to be general and can be highly useful in less well-characterized systems to explore ligand-receptor interactions. The strategy has the potential to identify weaknesses in the individual models and thereby provides an opportunity to improve the discriminating predictivity of both pharmacophore searches and structure-based virtual screens.
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Registered trials
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.