Molecular Structure, Antioxidant Potential, and Pharmacokinetic Properties of Plant Flavonoid Blumeatin and Investigating Its Inhibition Mechanism on Xanthine Oxidase for Hyperuricemia by Molecular Modeling

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dc.authoridUnsalan, Ozan/0000-0001-5736-7530
dc.authoridAltunayar-Unsalan, Cisem/0000-0001-6479-4223
dc.contributor.authorAltunayar-Unsalan, Cisem
dc.contributor.authorUnsalan, Ozan
dc.date.accessioned2024-08-31T07:50:13Z
dc.date.available2024-08-31T07:50:13Z
dc.date.issued2024
dc.departmentEge Üniversitesien_US
dc.description.abstractHyperuricemia, which usually results in metabolic syndrome symptoms, is increasing rapidly all over the world and becoming a global public health issue. Xanthine oxidase (XO) is regarded as a key drug target for the treatment of this disease. Therefore, finding natural, nontoxic, and highly active XO inhibitors is quite important. To get insights into inhibitory potential toward XO and determine antioxidant action mechanism depending on the molecular structure, plant flavonoid blumeatin was investigated for the first time by Fourier transform infrared (FTIR) spectroscopy, density functional theory (DFT), ADME/Tox (absorption, distribution, metabolism, excretion, and toxicity) analysis, and molecular docking study. Theoretical findings indicated that blumeatin has high radical scavenging activity due to its noncoplanarity and over twisted torsion angle (-94.64(degrees)) with respect to its flavanone skeleton could explain that there might be a correlation between antioxidant activity and planarity of blumeatin. Based on the ADME/Tox analysis, it is determined that blumeatin has a high absorption profile in the human intestine (81.93%), and this plant flavonoid is not carcinogenic or mutagenic. A molecular docking study showed that Thr1010, Val1011, Phe914, and Ala1078 are the main amino acid residues participating in XO's interaction with blumeatin via hydrogen bonds.en_US
dc.identifier.doi10.1021/acsomega.3c10083
dc.identifier.endpage13297en_US
dc.identifier.issn2470-1343
dc.identifier.issue11en_US
dc.identifier.pmid38524493en_US
dc.identifier.scopus2-s2.0-85187559846en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage13284en_US
dc.identifier.urihttps://doi.org/10.1021/acsomega.3c10083
dc.identifier.urihttps://hdl.handle.net/11454/105153
dc.identifier.volume9en_US
dc.identifier.wosWOS:001184231100001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherAmer Chemical Socen_US
dc.relation.ispartofACS Omegaen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.snmz20240831_Uen_US
dc.subjectRadical-Scavenging Activityen_US
dc.subjectIn-Vitroen_US
dc.subjectFt-Ramanen_US
dc.subjectEstimate Solubilityen_US
dc.subjectDrug Discoveryen_US
dc.subjectDften_US
dc.subjectGlycosidesen_US
dc.subjectElectrophilicityen_US
dc.subjectIren_US
dc.subjectPermeabilityen_US
dc.titleMolecular Structure, Antioxidant Potential, and Pharmacokinetic Properties of Plant Flavonoid Blumeatin and Investigating Its Inhibition Mechanism on Xanthine Oxidase for Hyperuricemia by Molecular Modelingen_US
dc.typeArticleen_US

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