FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2026169600> ?p ?o ?g. }

• W2026169600 endingPage "4789" @default.
• W2026169600 startingPage "4777" @default.
• W2026169600 abstract "The three-dimensional structure, dynamics, and binding modes of representative κ-opioid agonists of the arylacetamide class (U50,488; U69,593; U62,066; CI-977; ICI199,441; ICI197,067; BRL52,537; and BRL52,656) have been investigated using molecular modeling techniques. Systematic exploration of the conformational space of the ligand combined with molecular dynamics (MD) simulations in water revealed consistent conformational preferences for all the κ-agonists in this series. The results were further compared with available X-ray and 1D- and 2D-NMR data to identify potential “lead” conformers for molecular docking. Ligand binding modes were initially determined using automated docking of two of the ligands (U50,488 and BRL52,537) to the κ-opioid receptor. Extrapolation of the predicted binding mode to other members in this ligand series revealed similar docking preferences, with each ligand docked along the receptor helical axis. The binding modes were further refined using MD simulations of the receptor−ligand complexes. The results show a that salt bridge is formed between the amino proton of the ligands and the carboxylate group of Asp138 in TM3. This interaction most likely serves as a key anchoring point for the agonist association. Additional ligand contacts were noted with κ-specific residues Ile294, Leu295, and Ala298, which may, in part, explain the κ-selectivity in this series. In comparing the arylacetamides with opiate-based ligands, no evidence was found to link these classes through a common binding motif (except for the ion pair). The binding site model was also applied to explain the enantiomeric preference of U50,488 and to provide insight to the μ/κ-selectivity of representative ligands in this series. Overall, the results provide a structure-based rationale for ligand recognition that is consistent both with site-directed mutagenesis experiments and structure−function relationship data." @default.
• W2026169600 created "2016-06-24" @default.
• W2026169600 creator A5009477614 @default.
• W2026169600 creator A5023497595 @default.
• W2026169600 creator A5070230820 @default.
• W2026169600 creator A5078796555 @default.
• W2026169600 creator A5083658622 @default.
• W2026169600 date "1998-10-28" @default.
• W2026169600 modified "2023-09-24" @default.
• W2026169600 title "Conformational Analysis and Automated Receptor Docking of Selective Arylacetamide-Based κ-Opioid Agonists" @default.
• W2026169600 cites W1963897852 @default.
• W2026169600 cites W1965967988 @default.
• W2026169600 cites W1966081842 @default.
• W2026169600 cites W1973235666 @default.
• W2026169600 cites W1976499671 @default.
• W2026169600 cites W1977421950 @default.
• W2026169600 cites W1977487524 @default.
• W2026169600 cites W1979116564 @default.
• W2026169600 cites W1980022131 @default.
• W2026169600 cites W1981467915 @default.
• W2026169600 cites W1984815684 @default.
• W2026169600 cites W1985918253 @default.
• W2026169600 cites W1988599153 @default.
• W2026169600 cites W1992656395 @default.
• W2026169600 cites W1993804630 @default.
• W2026169600 cites W2009168173 @default.
• W2026169600 cites W2013596946 @default.
• W2026169600 cites W2024978043 @default.
• W2026169600 cites W2032560244 @default.
• W2026169600 cites W2035709362 @default.
• W2026169600 cites W2042185302 @default.
• W2026169600 cites W2050995501 @default.
• W2026169600 cites W2053448648 @default.
• W2026169600 cites W2054244091 @default.
• W2026169600 cites W2057956700 @default.
• W2026169600 cites W2059512977 @default.
• W2026169600 cites W2063831812 @default.
• W2026169600 cites W2064602142 @default.
• W2026169600 cites W2071253111 @default.
• W2026169600 cites W2071998745 @default.
• W2026169600 cites W2078122870 @default.
• W2026169600 cites W2081340712 @default.
• W2026169600 cites W2087132242 @default.
• W2026169600 cites W2091777670 @default.
• W2026169600 cites W2092975759 @default.
• W2026169600 cites W2093381148 @default.
• W2026169600 cites W2094408039 @default.
• W2026169600 cites W2097154129 @default.
• W2026169600 cites W2107136830 @default.
• W2026169600 cites W2108508060 @default.
• W2026169600 cites W2122199548 @default.
• W2026169600 cites W2122474910 @default.
• W2026169600 cites W2124837158 @default.
• W2026169600 cites W2126528250 @default.
• W2026169600 cites W2130010679 @default.
• W2026169600 cites W2146264089 @default.
• W2026169600 cites W2149263899 @default.
• W2026169600 cites W3004830265 @default.
• W2026169600 doi "https://doi.org/10.1021/jm9803166" @default.
• W2026169600 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/9822548" @default.
• W2026169600 hasPublicationYear "1998" @default.
• W2026169600 type Work @default.
• W2026169600 sameAs 2026169600 @default.
• W2026169600 citedByCount "50" @default.
• W2026169600 countsByYear W20261696002012 @default.
• W2026169600 countsByYear W20261696002013 @default.
• W2026169600 countsByYear W20261696002014 @default.
• W2026169600 countsByYear W20261696002015 @default.
• W2026169600 countsByYear W20261696002016 @default.
• W2026169600 countsByYear W20261696002020 @default.
• W2026169600 countsByYear W20261696002021 @default.
• W2026169600 countsByYear W20261696002022 @default.
• W2026169600 crossrefType "journal-article" @default.
• W2026169600 hasAuthorship W2026169600A5009477614 @default.
• W2026169600 hasAuthorship W2026169600A5023497595 @default.
• W2026169600 hasAuthorship W2026169600A5070230820 @default.
• W2026169600 hasAuthorship W2026169600A5078796555 @default.
• W2026169600 hasAuthorship W2026169600A5083658622 @default.
• W2026169600 hasConcept C104317684 @default.
• W2026169600 hasConcept C107824862 @default.
• W2026169600 hasConcept C116569031 @default.
• W2026169600 hasConcept C143065580 @default.
• W2026169600 hasConcept C147597530 @default.
• W2026169600 hasConcept C159110408 @default.
• W2026169600 hasConcept C170493617 @default.
• W2026169600 hasConcept C178790620 @default.
• W2026169600 hasConcept C185592680 @default.
• W2026169600 hasConcept C18705241 @default.
• W2026169600 hasConcept C2778938600 @default.
• W2026169600 hasConcept C30765947 @default.
• W2026169600 hasConcept C32909587 @default.
• W2026169600 hasConcept C41685203 @default.
• W2026169600 hasConcept C55493867 @default.
• W2026169600 hasConcept C59593255 @default.
• W2026169600 hasConcept C71240020 @default.
• W2026169600 hasConcept C71924100 @default.
• W2026169600 hasConcept C8010536 @default.
• W2026169600 hasConceptScore W2026169600C104317684 @default.

• next