Synthesis, activatory effects, molecular docking and ADME studies as rabbit muscle pyruvate kinase activators of ureido phenyl substituted 1,4-dihydropyridine derivatives

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dc.authoridçalışır, ümit/0000-0001-7699-2008en_US
dc.authoridArslan, Mustafa/0000-0003-0796-4374en_US
dc.authoridDemirci, Tuna/0000-0001-8933-4944en_US
dc.authoridKAYA, Mustafa Oguzhan/0000-0002-8592-1567en_US
dc.authoridOzdemir, Oguzhan/0000-0002-9588-3285en_US
dc.authorscopusid55342808300en_US
dc.authorscopusid37099630300en_US
dc.authorscopusid57192316949en_US
dc.authorscopusid57191499641en_US
dc.authorscopusid57224659920en_US
dc.authorscopusid57203542863en_US
dc.authorwosidçalışır, ümit/V-8245-2017en_US
dc.authorwosidArslan, Mustafa/HLH-0580-2023en_US
dc.authorwosidDemirci, Tuna/AIC-8826-2022en_US
dc.contributor.authorKaya, Mustafa Oguzhan
dc.contributor.authorDemirci, Tuna
dc.contributor.authorCalisir, Umit
dc.contributor.authorOzdemir, Oguzhan
dc.contributor.authorKaya, Yesim
dc.contributor.authorArslan, Mustafa
dc.date.accessioned2024-08-23T16:07:06Z
dc.date.available2024-08-23T16:07:06Z
dc.date.issued2024en_US
dc.departmentDüzce Üniversitesien_US
dc.description.abstractIn this study, the activation of pyruvate kinase enzyme in vitro via different urea substituents in the para position as functional groups of 1,4-dihydropyridine derivatives synthesized by Hantzsch reaction method was investigated. Elemental analysis, 1H-NMR, 13C-NMR and FT-IR spectroscopy were used to identify the ureido phenyl substituted 1,4-dihydropyridine derivatives. Virtual screening based on molecular docking supported the results of possible in vitro pyruvate kinase (PK) activators among the synthesized substances. The results showed that all compounds successfully activated PK. The strongest activator effect was shown by ethyl-4-(4-(4-(3-(3-methoxyphenyl)thioureido)phenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,7,8-hexahydroquinolin-3 (7) with an AC50 value of 87.70 mu M. In molecular docking studies, full compatibility (- 3016.93 FF), binding affinities (Delta G = - 8.58 kcal/mol), LUMO-HOMO energy gap (Delta E = 7.85 eV) in Density functional theory (DFT) studies and drug similarity score of the compounds were found to be 0.69. These results shed light on the therapeutic potential of the produced compounds to treat PK-related diseases.en_US
dc.identifier.doi10.1007/s11164-023-05149-6
dc.identifier.endpage463en_US
dc.identifier.issn0922-6168
dc.identifier.issn1568-5675
dc.identifier.issue1en_US
dc.identifier.scopus2-s2.0-85174293248en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage437en_US
dc.identifier.urihttps://doi.org/10.1007/s11164-023-05149-6
dc.identifier.urihttps://hdl.handle.net/20.500.12684/14492
dc.identifier.volume50en_US
dc.identifier.wosWOS:001084606000001en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofResearch on Chemical Intermediatesen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject1,4-dihydropyridineen_US
dc.subjectPyruvate kinaseen_US
dc.subjectCanceren_US
dc.subjectUreaen_US
dc.subjectHantzsch reactionen_US
dc.titleSynthesis, activatory effects, molecular docking and ADME studies as rabbit muscle pyruvate kinase activators of ureido phenyl substituted 1,4-dihydropyridine derivativesen_US
dc.typeArticleen_US

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