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/0000-0001-8933-4944en_US
dc.authoridKAYA, Mustafa Oguzhan/0000-0002-8592-1567en_US
dc.authorscopusid58643669400en_US
dc.authorscopusid55342808300en_US
dc.authorscopusid57194424657en_US
dc.authorscopusid37099630300en_US
dc.authorscopusid57224659920en_US
dc.authorscopusid57203542863en_US
dc.authorwosidGüleç, Özcan/KHX-0521-2024en_US
dc.authorwosidDemirci, Tuna/AIC-8826-2022en_US
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.accessioned2024-08-23T16:04:23Z
dc.date.available2024-08-23T16:04:23Z
dc.date.issued2024en_US
dc.departmentDüzce Üniversitesien_US
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]en_US
dc.description.sponsorshipSiirt University Research Project [2017-SIdot;UFEB-84]en_US
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.en_US
dc.identifier.doi10.1080/17415993.2023.2257822
dc.identifier.endpage83en_US
dc.identifier.issn1741-5993
dc.identifier.issn1741-6000
dc.identifier.issue1en_US
dc.identifier.scopus2-s2.0-85173916655en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage65en_US
dc.identifier.urihttps://doi.org/10.1080/17415993.2023.2257822
dc.identifier.urihttps://hdl.handle.net/20.500.12684/14189
dc.identifier.volume45en_US
dc.identifier.wosWOS:001083220400001en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherTaylor & Francis Ltden_US
dc.relation.ispartofJournal of Sulfur Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectSulfonamideen_US
dc.subjectthioalkyl substituted-1,3,4 oxadiazoleen_US
dc.subjectbovine carbonic anhydraseen_US
dc.subjectmolecular dockingen_US
dc.subjectAnti-Hiv Activityen_US
dc.subjectBiological-Activityen_US
dc.subjectAntimicrobial Activityen_US
dc.subjectSulfonamideen_US
dc.subjectAntibacterialen_US
dc.subjectAnticanceren_US
dc.subjectDesignen_US
dc.subjectAciden_US
dc.subjectTetrahydroquinolineen_US
dc.subjectAbsorptionen_US
dc.titleBenzenesulfonamide based 1,3,4-oxadiazole derivatives: synthesis, pharmacokinetic property prediction, bovine carbonic anhydrase activity and molecular docking studiesen_US
dc.typeArticleen_US

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