Novel PEPPSI-type N-heterocyclic carbene palladium(II) complexes: Synthesis, characterization, in silico studies and enzyme inhibitory properties against some metabolic enzymes

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dc.authoridTASKIN TOK, Tugba/0000-0002-0064-8400
dc.authoridAygün, Muhittin/0000-0001-9670-9062
dc.authoridTaslimi, Parham/0000-0002-3171-0633
dc.authorwosidBarut Celepci, Duygu/M-6189-2017
dc.authorwosidTASKIN TOK, Tugba/A-8885-2016
dc.authorwosidTaslimi, Parham/AAL-2788-2020
dc.authorwosidAygün, Muhittin/P-3605-2019
dc.contributor.authorYigit, Beyhan
dc.contributor.authorTaslimi, Parham
dc.contributor.authorCelepci, Duygu Barut
dc.contributor.authorTaskin-Tok, Tugba
dc.contributor.authorYigit, Murat
dc.contributor.authorAygun, Muhittin
dc.contributor.authorOzdemir, Ismail
dc.date.accessioned2024-08-04T20:53:03Z
dc.date.available2024-08-04T20:53:03Z
dc.date.issued2023
dc.departmentİnönü Üniversitesien_US
dc.description.abstractIn this study, a series of PEPPSI-type N-heterocyclic carbene palladium(II) complexes 3a-e were synthesized using amine functionalized benzimidazolium salts 2a-e as N-heterocyclic carbene precursors. These complexes were characterized by FT-IR, 1H NMR and 13C NMR spectroscopy, elemental analysis and mass spectrometry. Also, the molecular and crystal structure of 3b has been determined by the single-crystal X-ray diffraction method. According to the structural analysis, the geometry of the palladium center of the complex adopts a slightly distorted square planar environment. The benzimidazolium salts 2a-e and their palladium(II) complexes 3a-e were screened for human carbonic anhydrase I, II (hCAs I and II), and alpha-glycosidase inhibitory activities. Results indicated that all the synthetic compounds exhibited potent inhibitory activities against all targets as compared to the standard inhibitors, revealed by IC50 values. Ki values of 2a-e and 3a-e for hCA I, hCA II, and alpha-glycosidase enzymes were obtained in the ranges 1.17 +/- 0.11-65.50 +/- 8.20 mu M, 1.02 +/- 0.08-57.60 +/- 6.41 mu M, and 118.86 +/- 11.92-509.21 +/- 26.61 nM, respectively. Besides these, molecular docking calculations of potent compounds 2b, 2d, 2e, 3a, 3b, 3c and 3e towards human carbonic anhydrase I (hCA I), human carbonic anhydrase II (hCA II), and alpha-glycosidase (alpha-Gly) were presented using AutoDock 4. Among the compounds discussed, compounds 3c, 3a, 2e and 2b have the best binding affinity for alpha-Gly (-9.87,-9.77,-9.04 and-8.63 kcal/mol); compounds 3e, 3b, 2d and 2e turn out to have the second-best binding affinity (-8.80,-8.74,-8.39 and-7.57 kcal/mol) against hCA II. Lastly, compounds showing the lowest binding affinity for hCA I enzyme are 3e, 3b, 2d and 2e, respectively. These findings show that especially NHC-palladium(II) complexes 3a-e are more active for all three enzyme structures than their N-heterocyclic carbene precursors 2a-e and may be potential candidates for the discovery and development of effective inhibitors for the related enzymes in the future.en_US
dc.description.sponsorshipAdiyaman University Research Fund [FEFMAP/2021-0001]; Dokuz Eylul University [2010.KB.FEN.13]en_US
dc.description.sponsorshipWe thank the Adiyaman University Research Fund (FEFMAP/2021-0001) for financial support of this work and Dokuz Eylul University for the use of the Oxford Rigaku Xcalibur Eos Diffractometer (purchased under University Research Grant No: 2010.KB.FEN.13) . The authors thank Esin Ak? Yalcin and the research group for technical assistance.en_US
dc.identifier.doi10.1016/j.ica.2022.121239
dc.identifier.issn0020-1693
dc.identifier.issn1873-3255
dc.identifier.scopus2-s2.0-85139303201en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.ica.2022.121239
dc.identifier.urihttps://hdl.handle.net/11616/100926
dc.identifier.volume544en_US
dc.identifier.wosWOS:000934814900002en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Science Saen_US
dc.relation.ispartofInorganica Chimica Actaen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectN-heterocyclic carbeneen_US
dc.subjectPalladium(II)-PEPPSI complexesen_US
dc.subjectEnzymes inhibitionen_US
dc.subjectMolecular dockingen_US
dc.subjectSingle-crystal X-rayen_US
dc.titleNovel PEPPSI-type N-heterocyclic carbene palladium(II) complexes: Synthesis, characterization, in silico studies and enzyme inhibitory properties against some metabolic enzymesen_US
dc.typeArticleen_US

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