Please use this identifier to cite or link to this item: http://earsiv.odu.edu.tr:8080/xmlui/handle/11489/4936
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dc.contributor.authorSerdaroglu, Goncaguel-
dc.contributor.authorUludag, Nesimi-
dc.contributor.authorUestuen, Elvan-
dc.date.accessioned2024-03-25T06:16:39Z-
dc.date.available2024-03-25T06:16:39Z-
dc.date.issued2024-
dc.identifier.citationSerdaroglu, G., Uludag, N., Uestuen, E. (2024). Advancing Pyrrole Synthesis through DDQ Catalysis: A Comprehensive Research Incorporating DFT, ADMT, and Molecular Docking Analysis. ChemistrySelect, 9(2). https://doi.org/10.1002/slct.202303222en_US
dc.identifier.issn2365-6549-
dc.identifier.urihttp://dx.doi.org/10.1002/slct.202303222-
dc.identifier.urihttps://www.webofscience.com/wos/woscc/full-record/WOS:001140743200001-
dc.identifier.urihttp://earsiv.odu.edu.tr:8080/xmlui/handle/11489/4936-
dc.descriptionWoS Categories: Chemistry, Multidisciplinaryen_US
dc.descriptionWeb of Science Index: Science Citation Index Expanded (SCI-EXPANDED)en_US
dc.descriptionResearch Areas: Chemistryen_US
dc.description.abstractThe construction of pyrroles is an important heterocyclic group comprising many compounds with interesting properties that have led to numerous applications in various fields. We delineate a new synthetic method for the rapid construction of tree-substituted pyrroles from readily available ketoximes as starting materials and also a new mechanism and method has been proposed. It is presented that substituted pyrroles were efficiently synthesized in high yields (up to 81 % yield) through the cyclization reaction of starting ketoximes mediated by 2,3-dichlor-5,6-dicyanobenzoquinone (DDQ). Utilizing this protocol various pyrrole derivatives were synthesized from diethyl acetylene dicarboxylate (DEAD). We then developed the dehydrogenation reaction mechanism of this formation, also studied in detail, also all synthesized compounds were analyzed in detail by spectroscopic techniques (FT-IR, 1H NMR, 13CNMR) which were compared with the computational data estimated at B3LYP/6-311G** level. The thermochemical and electronic properties of the pyrroles were evaluated after optimizing and then confirming the equilibrium structures. ADMT scores were also considered to estimate/elucidate the possible bioavailability tendencies as well as the toxicity. In addition, the interactions of the optimized molecules were evaluated by molecular docking methods against BSA Bovine Serum Albumin and LIF Leukemia Inhibitory Factor. The results obtained from this study will ideally provide a fundamental source in contemporary drug design in terms of both the key electronic properties underlying the possible reactivity features and toxicity. The pyrrole compounds were synthesized and characterized by spectroscopic tools (FT-IR, NMR). The DFT computations were performed to predict possible reactivity directions and sites. The ADMT (Absorption distribution, metabolism, and toxicity) features were calculated to evaluate the possible pharmacokinetics and bioavailability as well as the harmful effect in both medicinal and environmental respects. The molecular Docking studies were applied to compounds.imageen_US
dc.description.sponsorshipFinancial support for this research from the Scientific and Technological Research Council of Turkey [112T503]; Scientific and Technological Research Council of Turkey (TUBITAK)en_US
dc.language.isoengen_US
dc.publisherWILEY-V C H VERLAG GMBH-WEINHEIMen_US
dc.relation.isversionof10.1002/slct.202303222en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectDDQ, pyrrole, ADMT, DFT, molecular dockingen_US
dc.subjectENAMINES, HARDNESS, ROUTEen_US
dc.titleAdvancing Pyrrole Synthesis through DDQ Catalysis: A Comprehensive Research Incorporating DFT, ADMT, and Molecular Docking Analysisen_US
dc.typearticleen_US
dc.relation.journalCHEMISTRYSELECTen_US
dc.contributor.departmentOrdu Üniversitesien_US
dc.contributor.authorID0000-0001-7649-9168en_US
dc.identifier.volume9en_US
dc.identifier.issue2en_US
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