FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2334371566> ?p ?o ?g. }

• W2334371566 endingPage "1074" @default.
• W2334371566 startingPage "1062" @default.
• W2334371566 abstract "Human serum albumin (HSA) is the most abundant protein in blood plasma. It has high relevance for the lipid metabolism, and its ability to bind a large variety of natural and pharmaceutical compounds makes it a crucial determinant of drug pharmaco-kinetics and -dynamics. The drug binding properties of HSA can be characterized by spectroscopic analysis of bound probe molecules. We have recently characterized the subdomain IIA binding site of HSA using three hydroxyquinoline derivatives. In this work, we extend our study by combining data from energy transfer experiments, ligand docking, and long molecular dynamics (MD) simulations. Multiple possible binding locations are found within the subdomain IIA site, and their solvent accessibility and interactions with ligands are analyzed in detail. Binding pockets appear well hydrated during simulations, with ligands in direct contact to water molecules at all times. Binding free energies in good agreement to experiment are calculated. The HSA apoprotein is found to exhibit significant conformational flexibility over 250 ns of simulation time, but individual domains remain structurally stable. Two rotamers of Trp214 were observed on a time scale longer than 50 ns in the MD simulations, supporting the experimental observation of two fluorescence lifetime components. The flexible protein structure and heterogeneous nature of its binding sites explain the ability of HSA to act as a versatile molecular transporter. The combination of experimental and computational molecular distance information allows the conclusion that hydroxyquinoline probes bind in a binding mode similar to the anticoagulant drug warfarin." @default.
• W2334371566 created "2016-06-24" @default.
• W2334371566 creator A5004095804 @default.
• W2334371566 creator A5007888375 @default.
• W2334371566 creator A5026196545 @default.
• W2334371566 creator A5047628202 @default.
• W2334371566 date "2013-01-22" @default.
• W2334371566 modified "2023-09-23" @default.
• W2334371566 title "Binding of Hydroxyquinoline Probes to Human Serum Albumin: Combining Molecular Modeling and Förster’s Resonance Energy Transfer Spectroscopy to Understand Flexible Ligand Binding" @default.
• W2334371566 cites W1504792186 @default.
• W2334371566 cites W1506202992 @default.
• W2334371566 cites W1539434723 @default.
• W2334371566 cites W1963820948 @default.
• W2334371566 cites W1964900539 @default.
• W2334371566 cites W1973238993 @default.
• W2334371566 cites W1973387903 @default.
• W2334371566 cites W1975305359 @default.
• W2334371566 cites W1976161355 @default.
• W2334371566 cites W1976436661 @default.
• W2334371566 cites W1977124669 @default.
• W2334371566 cites W1981225934 @default.
• W2334371566 cites W1984701286 @default.
• W2334371566 cites W1989568948 @default.
• W2334371566 cites W2008316253 @default.
• W2334371566 cites W2009580890 @default.
• W2334371566 cites W2014339600 @default.
• W2334371566 cites W2015352835 @default.
• W2334371566 cites W2016401253 @default.
• W2334371566 cites W2022879191 @default.
• W2334371566 cites W2024726841 @default.
• W2334371566 cites W2029667189 @default.
• W2334371566 cites W2033162774 @default.
• W2334371566 cites W2035687084 @default.
• W2334371566 cites W2036187452 @default.
• W2334371566 cites W2038049222 @default.
• W2334371566 cites W2038717222 @default.
• W2334371566 cites W2041780922 @default.
• W2334371566 cites W2043429268 @default.
• W2334371566 cites W2049684731 @default.
• W2334371566 cites W2049830971 @default.
• W2334371566 cites W2050273205 @default.
• W2334371566 cites W2053857618 @default.
• W2334371566 cites W2055481883 @default.
• W2334371566 cites W2056211855 @default.
• W2334371566 cites W2060595131 @default.
• W2334371566 cites W2064105358 @default.
• W2334371566 cites W2065382687 @default.
• W2334371566 cites W2067011994 @default.
• W2334371566 cites W2067174909 @default.
• W2334371566 cites W2071055678 @default.
• W2334371566 cites W2075828031 @default.
• W2334371566 cites W2081046982 @default.
• W2334371566 cites W2085446806 @default.
• W2334371566 cites W2087989998 @default.
• W2334371566 cites W2088900329 @default.
• W2334371566 cites W2101573008 @default.
• W2334371566 cites W2103325328 @default.
• W2334371566 cites W2103945336 @default.
• W2334371566 cites W2105898915 @default.
• W2334371566 cites W2106140689 @default.
• W2334371566 cites W2106333893 @default.
• W2334371566 cites W2107527378 @default.
• W2334371566 cites W2109327588 @default.
• W2334371566 cites W2109539263 @default.
• W2334371566 cites W2127460713 @default.
• W2334371566 cites W2135059847 @default.
• W2334371566 cites W2136729627 @default.
• W2334371566 cites W2141920771 @default.
• W2334371566 cites W2143312213 @default.
• W2334371566 cites W2143475815 @default.
• W2334371566 cites W2144288821 @default.
• W2334371566 cites W2147993766 @default.
• W2334371566 cites W2154174188 @default.
• W2334371566 cites W2158534713 @default.
• W2334371566 cites W2167373328 @default.
• W2334371566 cites W2324524889 @default.
• W2334371566 cites W2325926978 @default.
• W2334371566 cites W2334583620 @default.
• W2334371566 cites W2491458126 @default.
• W2334371566 cites W4238663480 @default.
• W2334371566 cites W4242164740 @default.
• W2334371566 doi "https://doi.org/10.1021/jp311238n" @default.
• W2334371566 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23297700" @default.
• W2334371566 hasPublicationYear "2013" @default.
• W2334371566 type Work @default.
• W2334371566 sameAs 2334371566 @default.
• W2334371566 citedByCount "57" @default.
• W2334371566 countsByYear W23343715662013 @default.
• W2334371566 countsByYear W23343715662014 @default.
• W2334371566 countsByYear W23343715662015 @default.
• W2334371566 countsByYear W23343715662016 @default.
• W2334371566 countsByYear W23343715662017 @default.
• W2334371566 countsByYear W23343715662018 @default.
• W2334371566 countsByYear W23343715662019 @default.
• W2334371566 countsByYear W23343715662020 @default.
• W2334371566 countsByYear W23343715662021 @default.
• W2334371566 countsByYear W23343715662022 @default.
• W2334371566 countsByYear W23343715662023 @default.

• next