CT-DNA- and BSA-binding, molecular docking interactions, and ADME properties of new PEPPSI-type palladium complexes
Küçük Resim Yok
Tarih
2026
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The 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.
Açıklama
Anahtar Kelimeler
PEPPSI type complex, BSA binding, DNA binding, Molecular docking, ADME
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
1354
