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.accessioned2024-10-29T17:58:17Z
dc.date.available2024-10-29T17:58:17Z
dc.date.issued2024
dc.departmentTekirdağ Namık Kemal Üniversitesien_US
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. imageen_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey; [112T503]en_US
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.en_US
dc.identifier.doi10.1002/slct.202400019
dc.identifier.issn2365-6549
dc.identifier.issue9en_US
dc.identifier.scopus2-s2.0-85186473625en_US
dc.identifier.urihttps://doi.org/10.1002/slct.202400019
dc.identifier.urihttps://hdl.handle.net/20.500.11776/14189
dc.identifier.volume9en_US
dc.identifier.wosWOS:001175514200001en_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.subjectSubstituted pyrrolesen_US
dc.subjectmolecular sievesen_US
dc.subjectADMTen_US
dc.subjectDFTen_US
dc.subjectmolecular dockingen_US
dc.titleGreen Synthesis of Pyrrole Derivatives Catalyzed by Molecular Sieves: DFT, ADMT, and Molecular Docking Investigationsen_US
dc.typeArticleen_US

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