Synthesis, inhibition effects, molecular docking and theoretical studies as Paraoxonase 1 (PON1) inhibitors of novel 1,4-dihydropyridine substituted sulfonamide derivatives

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dc.authoridDemirci, Tuna/0000-0001-8933-4944
dc.authoridKAYA, Mustafa Oguzhan/0000-0002-8592-1567
dc.authoridCALISIR, Umit/0000-0001-7699-2008
dc.authoridARSLAN, Mustafa/0000-0003-0796-4374
dc.contributor.authorKaya, Mustafa Oguzhan
dc.contributor.authorDemirci, Tuna
dc.contributor.authorOzdemir, Oguzhan
dc.contributor.authorCalisir, Umit
dc.contributor.authorSonmez, Fatih
dc.contributor.authorArslan, Mustafa
dc.date.accessioned2024-12-24T19:24:24Z
dc.date.available2024-12-24T19:24:24Z
dc.date.issued2023
dc.departmentSiirt Üniversitesi
dc.description.abstractThe novel sulfonamide substitute 1,4-dihydropyridine derivatives were synthesized by the method of Hantzsch reaction. They have been characterized by FT-IR spectroscopy, H-1-NMR, C-13-NMR, and elemental analysis. PON1 which is an antioxidant enzyme has important functions in cardiovascular systems. The enzyme has been purified using a two-step method such as ammonium sulfate precipitation and sepharose-4B-l-tyrosine-9-aminophenanthrene hydrophobic interaction chromatography. The results demonstrated that all the synthesized compounds inhibited PON1 enzyme. The best inhibition effect was observed in compound (1) for PON1 enzyme (IC50: 8.04 mu M, K-i: 5.43 mu M). The free radical scavenging for PON1 was discovered as 20.16 mg/mL, while drug score value was reported as 0.13 for compound (1). Furthermore, the lowest binding energy (-1.31 kcal/mol) determined by molecular docking for PON1 enzyme and the lowest LUMO-HOMO gap ( increment E = 3.12 eV) were calculated for compound (1).
dc.identifier.doi10.1007/s00044-023-03029-7
dc.identifier.endpage855
dc.identifier.issn1054-2523
dc.identifier.issn1554-8120
dc.identifier.issue5
dc.identifier.scopus2-s2.0-85149012757
dc.identifier.scopusqualityQ1
dc.identifier.startpage841
dc.identifier.urihttps://doi.org/10.1007/s00044-023-03029-7
dc.identifier.urihttps://hdl.handle.net/20.500.12604/5967
dc.identifier.volume32
dc.identifier.wosWOS:000942171600003
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer Birkhauser
dc.relation.ispartofMedicinal Chemistry Research
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectPON1
dc.subjectInhibition
dc.subjectDrug score
dc.subjectMolecular docking
dc.subject1
dc.subject4-dihydropyridine
dc.titleSynthesis, inhibition effects, molecular docking and theoretical studies as Paraoxonase 1 (PON1) inhibitors of novel 1,4-dihydropyridine substituted sulfonamide derivatives
dc.typeArticle

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