An efficient new method of ytterbium(III) triflate catalysis approach to the synthesis of substituted pyrroles: DFT, ADMET, and molecular docking investigations

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dc.contributor.authorSerdaroglu, Goncagul
dc.contributor.authorUludag, Nesimi
dc.contributor.authorUstun, Elvan
dc.date.accessioned2024-10-29T17:58:23Z
dc.date.available2024-10-29T17:58:23Z
dc.date.issued2023
dc.departmentTekirdağ Namık Kemal Üniversitesi
dc.description.abstractIn this study, the one-pot synthetic methodology for the preparation of substituted pyrroles with diethyl acetylene-dicarboxylate is reported for the various pyrrole derivatives via the Trifimow synthesis process from oximes. This method also offers the literature as a cyclization pathway using a ytterbium triflate catalyst. Another importance of this study is the use of pyrrole derivatives in pharmaceuticals, biological processes, and agrochemicals. From this point of view, the development of a new catalyst in synthetic organic chemistry and the difference in the method is also important. The syntheses of the target substituted pyrroles are accomplished in high yields. Also, all synthesized structures were confirmed by 1H NMR, 13C NMR, and IR spectra. The DFT computations were leveraged for structural and spectroscopic validation of the compounds. Then, FMO and NBO analyses were subsequently employed to elucidate the reactivity characteristics and intramolecular interactions within these compounds. Also, ADMET indices were ascertained to assess potential pharmacokinetic properties, drug-like qualities, and possible adverse effects of these compounds. Last, optimized molecules were analyzed by molecular docking methods against crystal structures of Bovine Serum Albumin and Leukemia Inhibitory Factor, and their binding affinities, interaction details, and inhibition constants were determined.
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK) [112T503]
dc.description.sponsorshipFinancial support for this research from the Scientific and Technological Research Council of Turkey (TUBITAK Project No. 112T503). The authors thank Namik Kemal University for the analysis of our article structure. All calculations have been carried out at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e -Infrastructure).
dc.identifier.doi10.1016/j.compbiolchem.2023.107930
dc.identifier.issn1476-9271
dc.identifier.issn1476-928X
dc.identifier.pmid37542846
dc.identifier.scopus2-s2.0-85169847656
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.compbiolchem.2023.107930
dc.identifier.urihttps://hdl.handle.net/20.500.11776/14284
dc.identifier.volume106
dc.identifier.wosWOS:001052708800001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherElsevier Sci Ltd
dc.relation.ispartofComputational Biology and Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectYtterbium(III) triflate
dc.subjectSubstituted pyrroles
dc.subjectKetoxime
dc.subjectDFT
dc.subjectMolecular docking
dc.titleAn efficient new method of ytterbium(III) triflate catalysis approach to the synthesis of substituted pyrroles: DFT, ADMET, and molecular docking investigations
dc.typeArticle

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