Boronic modified quercetin molecules: Synthesis and biological investigations with molecular docking verification

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dc.authorid0000-0001-9225-7425en_US
dc.authorid0000-0002-4792-8821en_US
dc.authorid0000-0002-5770-0847en_US
dc.contributor.authorTemel, Hamdi
dc.contributor.authorPaşa, Salih
dc.contributor.authorAtlan, Metin
dc.contributor.authorTürkmenoğlu, Burçin
dc.contributor.authorErtaş, Abdulselam
dc.date.accessioned2023-10-10T10:45:57Z
dc.date.available2023-10-10T10:45:57Z
dc.date.issued2023en_US
dc.departmentDicle Üniversitesi, Fen Fakültesi, Kimya Bölümüen_US
dc.description.abstractQuercetin is an essential compound belonging to the flavanol group, which is a derivative of bioflavonoids found in fruits and vegetables. Quercetin has various pharmacological properties such as anticancer, antioxidant, anti-inflammatory, antiviral, antihistamine, and antitumor. Based on these important properties, the quercetin compound was modified with various boronic acids and new types of quercetin-based boronic (QB) compounds were synthesized. In the current study, we have synthesized quercetin-based boronic compounds to obtain more effective molecules by doping the biological activity properties of quercetin naturally in its structure. In this purpose, 6‑methoxy naphthalene boronic acid, 1,4-phenyl diboronic acid, 4‑methoxy phenylboronic acid, 6‑methoxy-3-pyridinylboronic acid, 3-formyl-4-methoxyphenyl boronic acid compounds were used. The synthesized compounds were structurally enlightened by mass, 13C NMR, 1H NMR, and FTIR spectroscopy. Then, the antioxidant, anticholinesterase, antiurease, antityrosinase and toxic-cytotoxic effects of these molecules were tested. QB compounds synthesized and examined in vitro in the study were also analyzed by molecular docking. Molecular docking, one of the structure-based drug design methods, has been applied to support experimental data. It was determined that QB compounds showed more significant efficacy than the reference substance employed in antioxidant and enzyme activity studies. As a result of molecular docking analysis, the binding energy parameter values and active binding site amino acid residues of the compounds were determined. Obtained novel boronic compounds might be associated as drug candidate due to consistent results both in experimental and molecular docking results.en_US
dc.identifier.citationTemel, H., Paşa, S., Atlan, M., Türkmenoğlu, B. ve Ertaş, A. (2023). Boronic modified quercetin molecules: Synthesis and biological investigations with molecular docking verification. Journal of Molecular Structure, (1288), 1-9.en_US
dc.identifier.doi10.1016/j.molstruc.2023.135837
dc.identifier.endpage9en_US
dc.identifier.issn0022-2860
dc.identifier.issue1288en_US
dc.identifier.scopus2-s2.0-85160205711
dc.identifier.scopusqualityQ1
dc.identifier.startpage1en_US
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S002228602300933X?via%3Dihub
dc.identifier.urihttps://hdl.handle.net/11468/12786
dc.identifier.wosWOS:001012739100001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorAtlan, Metin
dc.institutionauthorErtaş, Abdulselam
dc.language.isoenen_US
dc.publisherElsevier B.V.en_US
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAntioxidanten_US
dc.subjectBoronic acidsen_US
dc.subjectCytotoxicityen_US
dc.subjectEnzyme activityen_US
dc.subjectMolecular dockingen_US
dc.subjectQuercetinen_US
dc.titleBoronic modified quercetin molecules: Synthesis and biological investigations with molecular docking verificationen_US
dc.titleBoronic modified quercetin molecules: Synthesis and biological investigations with molecular docking verification
dc.typeArticleen_US

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