ArticleJournal of medicinal chemistry2007
Quantitative conformationally sampled pharmacophore for delta opioid ligands: reevaluation of hydrophobic moieties essential for biological activity.
Article in Journal of medicinal chemistry, 2007. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
- Nitro-benzylideneoxymorphone, a bifunctional mu and delta opioid receptor ligand with high mu opioid receptor efficacy.Frontiers in pharmacology · 2023Article
- Force Fields for Small Molecules.Methods in molecular biology (Clifton, N.J.) · 2019Article
- Benzylideneoxymorphone: A new lead for development of bifunctional mu/delta opioid receptor ligands.Bioorganic & medicinal chemistry letters · 2017Article
- Computer-Aided Drug Design Methods.Methods in molecular biology (Clifton, N.J.) · 2017Article
- Conformational Heterogeneity of Intracellular Loop 3 of the μ-opioid G-protein Coupled Receptor.The journal of physical chemistry. B · 2016Article
- Site Identification by Ligand Competitive Saturation (SILCS) simulations for fragment-based drug design.Methods in molecular biology (Clifton, N.J.) · 2015Article
- Bioactive conformations of two seminal delta opioid receptor penta-peptides inferred from free-energy profiles.Biopolymers · 2014Article
- Synthesis, modeling, and pharmacological evaluation of UMB 425, a mixed μ agonist/δ antagonist opioid analgesic with reduced tolerance liabilities.ACS chemical neuroscience · 2013Article
- Molecular details of the activation of the μ opioid receptor.The journal of physical chemistry. B · 2013Article
- Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone φ, ψ and side-chain χ(1) and χ(2) dihedral angles.Journal of chemical theory and computation · 2012Article
- Deconstructing 14-phenylpropyloxymetopon: minimal requirements for binding to mu opioid receptors.Bioorganic & medicinal chemistry · 2012Article
- Intrinsic energy landscapes of amino acid side-chains.Journal of chemical information and modeling · 2012Article
- A DFT and semiempirical model-based study of opioid receptor affinity and selectivity in a group of molecules with a morphine structural core.International journal of medicinal chemistry · 2012Article
- Consensus 3D model of μ-opioid receptor ligand efficacy based on a quantitative Conformationally Sampled Pharmacophore.The journal of physical chemistry. B · 2011Article
- Computational ligand-based rational design: Role of conformational sampling and force fields in model development.MedChemComm · 2011Article
- Recent advances in ligand-based drug design: relevance and utility of the conformationally sampled pharmacophore approach.Current computer-aided drug design · 2011Review
- Structural determinants for transport across the intestinal bile acid transporter using C-24 bile acid conjugates.Molecular pharmaceutics · 2010Article
- Molecular switch controlling the binding of anionic bile acid conjugates to human apical sodium-dependent bile acid transporter.Journal of medicinal chemistry · 2010Article
- Inhibition requirements of the human apical sodium-dependent bile acid transporter (hASBT) using aminopiperidine conjugates of glutamyl-bile acids.Pharmaceutical research · 2009Article
- Characterizing structural transitions using localized free energy landscape analysis.PloS one · 2009Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
Recent studies have indicated several therapeutic applications for delta opioid agonists and antagonists. To exploit the therapeutic potential of delta opioids developing a structural basis for the activity of ligands at the delta opioid receptor is essential. The conformationally sampled pharmacophore (CSP) method (Bernard et al. J. Am. Chem. Soc. 2003, 125, 3103-3107) is extended here to obtain quantitative models of delta opioid ligand efficacy and affinity. Quantification is performed via overlap integrals of the conformational space sampled by ligands with respect to a reference compound. Iterative refinement of the CSP model identified hydrophobic groups other than the traditional phenylalanine residues as important for efficacy and affinity in DSLET and ICI 174 864. The obtained models for a structurally diverse set of peptidic and nonpeptidic delta opioid ligands offer good predictions with R2 values>0.9, and the predicted efficacy for a set of test compounds was consistent with the experimental values.
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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.