Benzenesulfonamide based 1,3,4-oxadiazole derivatives: synthesis, pharmacokinetic property prediction, bovine carbonic anhydrase activity and molecular docking studies

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dc.authoridDemirci, Tuna/0000-0001-8933-4944
dc.authoridKAYA, Mustafa Oguzhan/0000-0002-8592-1567
dc.contributor.authorAlpinar, E.
dc.contributor.authorKaya, M. O.
dc.contributor.authorGulec, O.
dc.contributor.authorDemirci, T.
dc.contributor.authorKaya, Y.
dc.contributor.authorArslan, M.
dc.date.accessioned2024-12-24T19:28:26Z
dc.date.available2024-12-24T19:28:26Z
dc.date.issued2024
dc.departmentSiirt Üniversitesi
dc.description.abstractSulphur-containing compounds are highly significant as they can possess a variety of biological activities that make them useful for pharmacological purposes and for the mechanism by which drugs such as antibiotics bind to and disrupt bacterial cell walls. In this study, novel thioalkyl substituted-1,3,4 oxadiazole-bearing sulfonamide compounds have been successfully synthesized and characterized by (HNMR)-H-1, (CNMR)-C-13, IR and elemental analysis. The effects of different thioalkyl groups on the 1,3,4 oxadiazole group, the IC(5)0 value for Bovine Carbonic Anhydrase (BCA) found by in vitro, density functional theory (DFT) calculations, pharmacokinetics prediction and molecular docking are aimed to reveal the interactions on BCA. Firstly, pharmacokinetic predictions of thioalkyl substituted 1,3,4-oxadiazole compounds were generated to predict their potential hazards. Secondly, the predicted molecular docking data and 2D interaction were analyzed based on the best configuration from DFT optimization. Finally, the inhibition against BCA was analyzed in vitro and compared with the theoretical data. The compound (5o) has the best value such as IC50 = 51.80 mu M, HOMO-LUMO (Delta E 4.488 Ev), Delta G -7.69 kcal/mol, Full fitness -2152.72 FF and predicted toxicity results showed no significant results except hepatotoxicity. [GRAPHICAL ABSTRACT]
dc.description.sponsorshipSiirt University Research Project [2017-SIdot;UFEB-84]
dc.description.sponsorshipThis work was supported by a Siirt University Research Project (2017-S & Idot;UFEB-84) and produced from MS Thesis of 'Investigation of in vitro effects of some sulfonamide compounds on Carbonic Anhydrase Enzyme.
dc.identifier.doi10.1080/17415993.2023.2257822
dc.identifier.endpage83
dc.identifier.issn1741-5993
dc.identifier.issn1741-6000
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85173916655
dc.identifier.scopusqualityQ2
dc.identifier.startpage65
dc.identifier.urihttps://doi.org/10.1080/17415993.2023.2257822
dc.identifier.urihttps://hdl.handle.net/20.500.12604/7044
dc.identifier.volume45
dc.identifier.wosWOS:001083220400001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofJournal of Sulfur Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectSulfonamide
dc.subjectthioalkyl substituted-1,3,4 oxadiazole
dc.subjectbovine carbonic anhydrase
dc.subjectmolecular docking
dc.titleBenzenesulfonamide based 1,3,4-oxadiazole derivatives: synthesis, pharmacokinetic property prediction, bovine carbonic anhydrase activity and molecular docking studies
dc.typeArticle

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