PEPPSI type complexes: Synthesis, x-ray structures, spectral studies, molecular docking and theoretical investigations

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Date
2021Author
Serdaroğlu, GoncagülŞahin, Neslihan
Üstün, Elvan
Tahir, Muhammad Nawaz
Arıcı, Cengiz
Gürbüz, Nevin
Özdemir, İsmail
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Serdaroğlu, G., Şahin, N., Üstün, E., Tahir, M. N., Arıcı, C., Gürbüz, N., & Özdemir, İ. (2021). PEPPSI type complexes: Synthesis, x-ray structures, spectral studies, molecular docking and theoretical investigations. Polyhedron, 204, 115281.Abstract
In this work, three novel potent benzimidazolium-derived PEPPSI type palladium complexes, namely
dichloro[1-allyl-3-benzylbenzimidazole-2-ylidene]pyridine palladium(II) (1), dichloro[1-allyl-3-(1-
naphthylmethyl)benzimidazole-2-ylidene]pyridine palladium(II) (2) and dichloro[1-allyl-3-(9-anthrylmethyl)
benzimidazole-2-ylidene]pyridine palladium(II) (3), were synthesized and characterized by single
X-ray crystallography, FT-IR and NMR spectroscopy. The results were compared with the relevant
calculated data. After structural and spectroscopic determination, the performance of the global reactivity
behavior of these derivatives was evaluated by quantum chemical parameters (QCP) obtained from
DFT/B3LYP and HF methods utilized with the 6–311 g**/LANL2DZ basis set. Next, NBO analyses were conducted
to enlighten the possible interactions that occur for each derivative and this revealed that the
main role in the lowering of the stabilization energies of all the derivatives was sourced from n ? p*
and p ? p* interactions. Finally, all the complexes were analyzed for their anticancer potential by the
molecular docking method with VEGFR (vascular endothelial growth factor receptor), thioredoxin reductase,
breast cancer and the dodecamer structure of DNA.
Volume
204Issue
115281URI
https://www.sciencedirect.com/science/article/pii/S0277538721002631?casa_token=dDPMKDVxqksAAAAA:F8Bguyhxsl888KW5fJM-hPTXlVxTnpPPw0F21LN_Qsn2sLIv6FNIL3Jb_7xqrZUPFSP2zytDSfIhttps://hdl.handle.net/20.500.12418/12988