Pyrrole-Based Schiff-Bases: Synthesis, Fluorescent Properties, Molecular Docking and in silico ADME/Tox Profiling Studies

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dc.authoridOzcan, hafize/0000-0002-8031-6755
dc.authorwosidOzcan, hafize/KJM-5364-2024
dc.contributor.authorOzcan, Hafize
dc.date.accessioned2024-06-12T11:02:03Z
dc.date.available2024-06-12T11:02:03Z
dc.date.issued2023
dc.departmentTrakya Üniversitesien_US
dc.description.abstractCondensation reactions of methyl 5-formyl-1H-pyrrole-2-carboxylate with 4-aminobenzonitrile and N, N-dimethyl-p-phenylenediamine yielded two conjugated Schiff bases with pyrrole rings. Fluorescence spectroscopy was used to examine the molecules ' selectivity for different metal salts, and it was discovered that the PL1 molecule was selective for the Pb2+ ion. In addition, the interactions of the same molecules with the polo-like kinase 1 (PLK1) enzyme were investigated by molecular docking with the Autock Tools 1.5.6 program, and the synthesized Schiff bases formed stable complexes with the PLK1 with binding affinity values of -6.5 and -6.4 kcal/mol for PL1 and PL2 respectively. The SwissADME and ADMET web tools were used to calculate in silico ADME/Tox profiles of the synthesized molecules.en_US
dc.description.sponsorshipResearch Fund of Trakya University [Tubap 2014-42]en_US
dc.description.sponsorshipThis study was supported by the Research Fund of Trakya University with the project Tubap 2014-42. I'd also like to thank Dr. Aysen Suekinci Yilmaz for his assistance with molecular docking studies.en_US
dc.identifier.doi10.1002/slct.202204168
dc.identifier.issn2365-6549
dc.identifier.issue11en_US
dc.identifier.scopus2-s2.0-85150715763en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1002/slct.202204168
dc.identifier.urihttps://hdl.handle.net/20.500.14551/21126
dc.identifier.volume8en_US
dc.identifier.wosWOS:000954632300001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherWiley-V C H Verlag Gmbhen_US
dc.relation.ispartofChemistryselecten_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectFluorescenceen_US
dc.subjectMolecular Dockingen_US
dc.subjectPLK-1en_US
dc.subjectPyrrole Schiff Basesen_US
dc.subjectIminopyrrolyl Ligandsen_US
dc.subjectSensitive Detectionen_US
dc.subjectChemosensoren_US
dc.subjectSensoren_US
dc.subjectComplexesen_US
dc.subjectLeaden_US
dc.subjectProteinen_US
dc.subjectCd(Ii)en_US
dc.subjectPb(Ii)en_US
dc.subjectZn2+en_US
dc.titlePyrrole-Based Schiff-Bases: Synthesis, Fluorescent Properties, Molecular Docking and in silico ADME/Tox Profiling Studiesen_US
dc.typeArticleen_US

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