Green Synthesis of Pyrrole Derivatives Catalyzed by Molecular Sieves: DFT, ADMT, and Molecular Docking Investigations

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dc.authoridSERDAROGLU, Goncagul/0000-0001-7649-9168
dc.contributor.authorSerdaroglu, Goncagul
dc.contributor.authorUludag, Nesimi
dc.contributor.authorUstun, Elvan
dc.date.accessioned2024-10-26T18:08:12Z
dc.date.available2024-10-26T18:08:12Z
dc.date.issued2024
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractA new synthetic methodology for the preparation by a different alternative method of five aryl pyrrole derivatives is produced from the corresponding ketoximes, giving diverse five-membered N-heterocycles in satisfactory yields. For the first time in literature, the synthetic catalyst molecular sieves were described. The simplicity and high response yield of this procedure are its standout qualities. Additionally, spectroscopic techniques (FT-IR, 1H NMR, 13C NMR, elemental analysis) were used to confirm the structures of all synthesized compounds. FT-IR and NMR computations with B3LYP/6-311G** level by utilizing the G09 W package were performed to compare with observed data and evaluate the structural confirmation of novel pyrrole derivatives. Then, the lipophilic characterization and water solubility were computed to enlighten the physicochemical attitude. The ADMT properties were calculated to elucidate the possible bioavailability tendencies of the compounds and the adverse behaviour in terms of both medicinal and environmental. FMO analyses were also conducted to indicate/show the reactivity tendencies and possible regions. The molecular docking analyses of the optimized molecules were performed against Bovine Serum Albumin and Leukemia Inhibitory Factor. In conclusion, this study underscores the crucial role of green chemistry principles in developing novel synthetic methodologies, using environmentally benign catalysts like zeolite 3 angstrom. Green synthesis of substituted pyrroles via molecular sieves-catalyzed coupling was performed and characterized by spectroscopic tools. The DFT, lipophilicity, water solubility, molecular dockings, and ADMT computations were utilized to evaluate physicochemical and drug-likeness properties. image
dc.description.sponsorshipScientific and Technological Research Council of Turkey; [112T503]
dc.description.sponsorshipThe Scientific and Technological Research Council of Turkey provided funding for this study (TUBITAK Project No. 112T503). The authors acknowledge Namk Kemal University for its study of the composition of our work. At TUBITAK ULAKBIM ' s High Performance and Grid Computing Center (TR-Grid e-Infrastructure), all computations have been completed.
dc.identifier.doi10.1002/slct.202400019
dc.identifier.issn2365-6549
dc.identifier.issue9
dc.identifier.scopus2-s2.0-85186473625
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1002/slct.202400019
dc.identifier.urihttps://hdl.handle.net/20.500.12418/29863
dc.identifier.volume9
dc.identifier.wosWOS:001175514200001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWiley-V C H Verlag Gmbh
dc.relation.ispartofChemistryselect
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectSubstituted pyrroles
dc.subjectmolecular sieves
dc.subjectADMT
dc.subjectDFT
dc.subjectmolecular docking
dc.titleGreen Synthesis of Pyrrole Derivatives Catalyzed by Molecular Sieves: DFT, ADMT, and Molecular Docking Investigations
dc.typeArticle

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