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Design, synthesis, biological evaluation and molecular docking of novel molecules to PARP-1 enzyme

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dc.contributor.authorKAYMAKÇIOĞLU, BEDİA
dc.contributor.authorsTok, Fatih; Kocyigit-Kaumakcioglu, Bedia; Ilhan, Recep; Yilmaz, Sinem; Ballar-Kirmizibayrak, Petek; Taskim-Tok, Tugba
dc.date.accessioned2022-04-25T00:11:32Z
dc.date.available2022-04-25T00:11:32Z
dc.date.issued2019
dc.description.abstractPoly (ADP-ribose) polymerase (PARP) enzyme catalyzes the transfer of ADP-ribose into target proteins. Therefore, PARP is responsible for DNA repair, cell proliferation, and cell death. In this study, potential PARP enzyme inhibitors were designed and synthesized. The synthesized compounds were elucidated by Fourier-transform infrared spectroscopy, H-1 NMR, C-13 NMR, heteronuclear single-quantum correlation, and mass spectrometry, and their purity was checked via thin-layer chromatography, high-performance liquid chromatography, and elemental analysis. A total of 63 newly synthesized compounds were screened in terms of PARP inhibition by cellular PARylation assay in the HeLa cell line. It was found that 19 compounds significantly inhibited the H2O2-induced cellular PARylation. The chemosensitizer effect of these compounds in cancer cells treated with doxorubicin (doxo) was investigated. It was found that the combination of potent PARP inhibitors with doxo potentiated a cytotoxic effect, similar to that of olaparib. The results of the molecular docking and absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis revealed that compound 60 might be classified as a potential PARP inhibitor candidate. Taken together, all of the results suggested that carbohydrazide derivatives could be a promising lead for the treatment for cancer disorders.
dc.identifier.doi10.3906/kim-1905-15
dc.identifier.issn1300-0527
dc.identifier.urihttps://hdl.handle.net/11424/263923
dc.identifier.wosWOS:000489111500006
dc.languageeng
dc.publisherSCIENTIFIC TECHNICAL RESEARCH COUNCIL TURKEY-TUBITAK
dc.relation.ispartofTURKISH JOURNAL OF CHEMISTRY
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectPARP inhibitors
dc.subjectcarbohydrazide
dc.subjecturea
dc.subjectmolecular docking
dc.subjectADMET
dc.subjectPOLY(ADP-RIBOSE) POLYMERASE-1 INHIBITOR
dc.subjectCHEMOSENSITIZATION
dc.subjectDERIVATIVES
dc.subjectCANCER
dc.subjectCHARMM
dc.titleDesign, synthesis, biological evaluation and molecular docking of novel molecules to PARP-1 enzyme
dc.typearticle
dspace.entity.typePublication
local.avesis.id64a36063-4298-4863-88c0-57182e96533e
local.import.packageSS39
local.indexed.atWOS
local.journal.numberofpages26
local.journal.quartileQ4
oaire.citation.endPage+
oaire.citation.issue5
oaire.citation.startPage1290
oaire.citation.titleTURKISH JOURNAL OF CHEMISTRY
oaire.citation.volume43
relation.isAuthorOfPublication0f8e7ba6-02e7-4232-84bb-31777a356761
relation.isAuthorOfPublication.latestForDiscovery0f8e7ba6-02e7-4232-84bb-31777a356761

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