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Scientific paper - Review paper
Structural and Electronic Determinants of Flavonoid Binding to Human Serum Albumin: an Extensive Ligand-based Study
Royal Society of Chemistry, 6 (2016); 75014-75022. https://doi.org/10.1039/c6ra17796d
Rimac, Hrvoje; Debeljak, Željko; Šakić, Davor; Weitner, Tin; Gabričević, Mario; Vrček, Valerije; Zorc, Branka; Bojić, Mirza

Institutional repository: Repository UHC Osijek

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Rimac, H., Debeljak, Ž., Šakić, D., Weitner, T., Gabričević, M., Vrček, V. ... Bojić, M. (2016). Structural and Electronic Determinants of Flavonoid Binding to Human Serum Albumin: an Extensive Ligand-based Study. Royal Society of Chemistry, 6., 75014-75022. doi: 10.1039/c6ra17796d

Rimac, Hrvoje, et al. "Structural and Electronic Determinants of Flavonoid Binding to Human Serum Albumin: an Extensive Ligand-based Study." Royal Society of Chemistry, vol. 6, 2016, pp. 75014-75022. https://doi.org/10.1039/c6ra17796d

Rimac, Hrvoje, Željko Debeljak, Davor Šakić, Tin Weitner, Mario Gabričević, Valerije Vrček, Branka Zorc and Mirza Bojić. "Structural and Electronic Determinants of Flavonoid Binding to Human Serum Albumin: an Extensive Ligand-based Study." Royal Society of Chemistry 6 (2016): 75014-75022. https://doi.org/10.1039/c6ra17796d

Rimac, H., et al. (2016) 'Structural and Electronic Determinants of Flavonoid Binding to Human Serum Albumin: an Extensive Ligand-based Study', Royal Society of Chemistry, 6, pp. 75014-75022. doi: 10.1039/c6ra17796d

Rimac H, Debeljak Ž, Šakić D, Weitner T, Gabričević M, Vrček V, and sur.. Structural and Electronic Determinants of Flavonoid Binding to Human Serum Albumin: an Extensive Ligand-based Study. Royal Society of Chemistry [Internet]. 2016 [cited 2025 January 18];6:75014-75022. doi: 10.1039/c6ra17796d

H. Rimac, et al., "Structural and Electronic Determinants of Flavonoid Binding to Human Serum Albumin: an Extensive Ligand-based Study", Royal Society of Chemistry, vol. 6, pp. 75014-75022, 2016. [Online]. Available at: https://urn.nsk.hr/urn:nbn:hr:239:069953. [Accessed: 18 January 2025]

Metadata
Title (english)Structural and Electronic Determinants of Flavonoid Binding to Human Serum Albumin: an Extensive Ligand-based Study
AuthorHrvoje Rimac
MBZ: 335535
AuthorŽeljko Debeljak
MBZ: 296571
AuthorDavor Šakić
MBZ: 331134
AuthorTin Weitner
MBZ: 250575
AuthorMario Gabričević
MBZ: 201964
AuthorValerije Vrček
MBZ: 194474
AuthorBranka Zorc
MBZ: 80914
AuthorMirza Bojić
MBZ: 298301
Author's institution(Clinical hospital center Osijek)
Author's institutionJosip Juraj Strossmayer University of Osijek
Faculty of Medicine Osijek
Author's institutionUniversity of Zagreb
Faculty of Pharmacy and Biochemistry
Scientific / art field,
discipline and subdiscipline		BIOMEDICINE AND HEALTHCARE
Pharmacy
Medical Biochemistry
Abstract (english)
Flavonoids are ubiquitous plant metabolites that interfere with different biological processes in the human organism. After absorption they bind to human serum albumin (HSA), the most abundant carrier protein in the blood which also binds various hormones and drugs. Binding of flavonoids to HSA may impact their distribution, influencing the active concentration in the blood. To determine the most prominent features responsible for binding of 20 different flavonoid aglycones to the IIA region of HSA, in vitro fluorescence measurements and density functional theory (DFT) calculations were conducted. These results were then integrated to elucidate structure–affinity relationships. The presented results reveal that flavones and flavonoles bind most strongly to the IIA region of HSA. There are several electronic and structural determinants associated with flavonoid binding to this HSA region: high C3 nucleophilicity and partial charge of O4, high HOMO and LUMO energies, and coplanarity of AC and B rings. Both steric and electronic characteristics of flavonoids have a great impact on their binding to HSA, with hydrogen donor and acceptor properties and coplanarity being the most prominent.
Languageenglish
Publication typeScientific paper - Review paper
Publication statusPublished
Peer reviewPeer review - international
Publication versionPublished version
Journal titleRoyal Society of Chemistry
Numberingvol. 6, pp. 75014-75022
e-ISSN2046-2069
DOIhttps://doi.org/10.1039/c6ra17796d
URN:NBNurn:nbn:hr:239:069953
Publication2016
Document URLhttps://pubs.rsc.org/en/content/articlelanding/2016/ra/c6ra17796d#!divAbstract
Type of resourceText
Access conditionsOpen access
Terms of useLicence Attribution 3.0 Unported (CC BY 3.0) icon
Created on2020-05-04 10:34:29