Rabbit muscle pyruvate kinase activators: Synthesis, molecular docking and theoretical studies of N-substituted sulfonamide derivatives

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dc.authoridSönmez, Fatih/0000-0001-7486-6374en_US
dc.authoridMusatat, Ahmad Badreddin/0000-0002-4137-4901en_US
dc.authorscopusid55342808300en_US
dc.authorscopusid37099630300en_US
dc.authorscopusid58110944900en_US
dc.authorscopusid57191499641en_US
dc.authorscopusid54421145000en_US
dc.authorscopusid57224659920en_US
dc.authorscopusid57203542863en_US
dc.authorwosidSönmez, Fatih/AAR-5428-2020en_US
dc.authorwosidMusatat, Ahmad Badreddin/HHR-8987-2022en_US
dc.contributor.authorKaya, Mustafa Oguzhan
dc.contributor.authorDemirci, Tuna
dc.contributor.authorMusatat, Ahmad Badreddin
dc.contributor.authorOzdemir, Oguzhan
dc.contributor.authorSonmez, Fatih
dc.contributor.authorKaya, Yesim
dc.contributor.authorArslan, Mustafa
dc.date.accessioned2024-08-23T16:04:45Z
dc.date.available2024-08-23T16:04:45Z
dc.date.issued2024en_US
dc.departmentDüzce Üniversitesien_US
dc.description.abstractPyruvate kinase (PK) activators have potential therapeutic applications in diseases such as sickle cell anemia. In this study, N-Substituted sulfonamide derivatives of 1,4-dihydropyridines were synthesized and evaluated as PK activators in vitro and using molecular docking studies. The compounds were synthesized by reacting dicarbonyl compounds with ammonium acetate, 5-nitrobenzaldehyde, and alumina sulfuric acid (ASA), followed by reduction and sulfonylation. The structures of the compounds were analyzed using spectroscopic techniques. DFT calculations provided insights into the electronic properties. Molecular docking of the compounds into the active site of PK showed favorable binding interactions. ADME evaluation indicated suitable solubility, BBB permeation, and lack of CYP450 inhibition. Overall, this study demonstrates the potential of new hybrid 1,4-dihydropyridine substituted sulfonamides as PK activators for further development. According to AC50 values, the compound (DTS-F-7, 0.97 mu M) is about 100-fold higher affective than the clinically used sulfonamide compound (AC50 = 90 mu M) for PK.en_US
dc.identifier.doi10.1016/j.ijbiomac.2024.133184
dc.identifier.issn0141-8130
dc.identifier.issn1879-0003
dc.identifier.pmid38925176en_US
dc.identifier.scopus2-s2.0-85197038522en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1016/j.ijbiomac.2024.133184
dc.identifier.urihttps://hdl.handle.net/20.500.12684/14345
dc.identifier.volume274en_US
dc.identifier.wosWOS:001283533700001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofInternational Journal of Biological Macromoleculesen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject1, 4-Dihydropyridineen_US
dc.subjectSulfonamideen_US
dc.subjectRabbit muscle pyruvate kinaseen_US
dc.subjectDrug Discoveryen_US
dc.subjectBasis-Setsen_US
dc.subjectDensityen_US
dc.subject1,4-Dihydropyridinesen_US
dc.subjectSolubilityen_US
dc.subjectAbsorptionen_US
dc.subjectEfficienten_US
dc.subjectEnergiesen_US
dc.titleRabbit muscle pyruvate kinase activators: Synthesis, molecular docking and theoretical studies of N-substituted sulfonamide derivativesen_US
dc.typeArticleen_US

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