CT-DNA- and BSA-binding, molecular docking interactions, and ADME properties of new PEPPSI-type palladium complexes

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dc.contributor.authorSahin, Neslihan
dc.contributor.authorUstun, Elvan
dc.contributor.authorTahir, Muhammad Nawaz
dc.contributor.authorArici, Cengiz
dc.contributor.authorGurbuz, Nevin
dc.contributor.authorOzdemir, Ismail
dc.contributor.authorSemeril, David
dc.date.accessioned2026-04-04T13:34:53Z
dc.date.available2026-04-04T13:34:53Z
dc.date.issued2026
dc.departmentİnönü Üniversitesi
dc.description.abstractThe synthesis and characterization of three novel PEPPSI-type complexes, dichloro[1-allyl-3-(2-methylbenzyl)benzimidazole-2-ylidene]pyridine palladium(II) (2a), dichloro[1-allyl-3-(2-chlorobenzyl)-benzimidazole-2ylidene]pyridine palladium(II) (2b) and dichloro[1-allyl-3-(3-methylbenzyl)-benzimidazole-2-ylidene]pyridine palladium(II) (2c) were carried out. The structure of the complexes was elucidated by elemental analysis, NMR and IR spectroscopy. In addition, the structure of complex 2c was confirmed through single-crystal X-ray diffraction. BSA and DNA binding properties of the designed complexes were evaluated spectroscopically by Benesi-Hildebrand method. According to both DNA- and BSA-binding experiments, 2b has the best binding affinity with 3.06x104 M- 1, and 2.5x104 M- 1, respectively. Also, the bindings of the complexes were also evaluated by molecular docking methods, which gave accordance results with experimental ones. Additionally, complexes were analyzed ADME properties to get insight into drug-likeness, and pharmacokinetic evaluation and the complexes were coherent with Veber and Egan rules.
dc.identifier.doi10.1016/j.molstruc.2025.144818
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.orcid0000-0003-3201-3597
dc.identifier.orcid0000-0003-1498-4170
dc.identifier.orcid0000-0002-6815-9806
dc.identifier.scopus2-s2.0-105022836521
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2025.144818
dc.identifier.urihttps://hdl.handle.net/11616/109473
dc.identifier.volume1354
dc.identifier.wosWOS:001631777800002
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250329
dc.subjectPEPPSI type complex
dc.subjectBSA binding
dc.subjectDNA binding
dc.subjectMolecular docking
dc.subjectADME
dc.titleCT-DNA- and BSA-binding, molecular docking interactions, and ADME properties of new PEPPSI-type palladium complexes
dc.typeArticle

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