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Promoting antihepatocellular carcinoma activity against human HepG2 cells via pyridine substituted palladium complexes: in vitro evaluation and QSAR studies.

ABSTRACT: Bis(4-(4-nitrobenzyl)pyridine)dichloropalladium(II), [PdCl₂L¹₂], bis(2-amino-5-bromopyridine)dichloropalladium(II), [PdCl₂L²₂], bis(2,4-dimethylpyridine)dichloropalladium(II), [PdCl₂L³₂], bis(3,4-dimethylpyridine)dichloropalladium(II), [PdCl₂L⁴₂] were prepared. The spectroscopic techniques (FT-IR and ¹H-NMR, ¹³C-NMR) were used to characterize the compounds. Theoretical calculations were used to validate the experimental results. The LanL2DZ-based DFT/B3LYP method was used to define the most stable possible molecular structure for the complexes. Potential energy distribution analysis was performed to determine the theoretical vibration bands of the complexes. Molecular electrostatic potential maps, boundary molecular orbitals and Mulliken charge distribution were used to determine the active sites of the molecules. The interaction mechanisms between the complexes and liver cancer protein were investigated via molecular docking. The study on the antiproliferative effects of these complexes on hepatocellular carcinoma cells (HepG2) showed that they are potent candidates for use against this liver cancer cell line.

SUBMITTER: Meral O

PROVIDER: S-EPMC10503999 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature

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Promoting antihepatocellular carcinoma activity against human HepG2 cells via pyridine substituted palladium complexes: in vitro evaluation and QSAR studies.

Meral Öğünç Ö Emen Fatih Mehmet FM Kutlu Emine E Demirdöğen Ruken Esra RE Kaya Kinaytürk Neslihan N Kismali Görkem G Doğan Şevkinaz Ş

Turkish journal of chemistry 20230104 1

Bis(4-(4-nitrobenzyl)pyridine)dichloropalladium(II), [PdCl2L12], bis(2-amino-5-bromopyridine)dichloropalladium(II), [PdCl2L22], bis(2,4-dimethylpyridine)dichloropalladium(II), [PdCl2L32], bis(3,4-dimethylpyridine)dichloropalladium(II), [PdCl2L42] were prepared. The spectroscopic techniques (FT-IR and 1H-NMR, 13C-NMR) were used to characterize t ...[more]

PMID: 37720851

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Project description:The current study aimed to synthesize seven new metal coordination complexes (Q1-Q7) with potential biomedical applications. Novel mononuclear, polynuclear and mixed-ligand coordination compounds of the elements, cadmium(ii) and silver(i) derived from a pyridine containing ligand (2,4,6-tris-(2-pyridyl)-1,3,5-triazine (TPT)) have been synthesized successfully with the general formulae [Cd(TPT)Cl6]·H2O and [Ag x (TPT) y (L)2(ClO4)](ClO4) z (x = 1,2,3, y = 1,2,3, L = PPh3 or phen, z = 1,2). The structural features were fully characterized using various spectroscopic techniques, such as infrared, ultraviolet-visible spectroscopy, 1D and 2D-NMR (1H, 13C, 31P, 1H-1H COSY and 1H-13C HSQCAD), CHN analysis, molar conductance (Λ), thermogravimetric analysis (TGA), and powder X-ray diffraction analysis. The structure of complex Q6 was also confirmed by single-crystal X-ray analysis. The luminescence and electrochemical properties of complexes, in solution, have been studied. X-ray crystallographic determination of the [Ag(TPT)(PPh3)2]ClO4·EtOH (Q6) complex shows that the Ag+ cation is bonded to one tridentate TPT ligand through NNN set of donor atoms and two triphenylphosphine ligands, giving the Ag+ a distorted trigonal bipyramidal geometry. X-ray powder diffraction analysis showed that metal complexes Q3, Q6 and Q7 display crystalline peaks. The complexes were evaluated for their in vitro antibacterial efficacy against various bacterial and fungal species. The in vitro efficacy against the MCF-7 human breast cancer cell line was assessed to determine the anticancer activities. The tri-nuclear silver complex Q3 shows great potential as a therapeutic candidate for treating breast cancer, since it exhibits a half-maximal inhibition concentration (IC50) of 13.45 ± 0.9 μM. Molecular docking simulations were also carried out to evaluate the interaction strength and properties of the metal complexes with selected cancer and bacteria relevant proteins namely cyclin-dependent kinase 2 (CDK2), cyclin-dependent kinase 6 (CDK6), signal transducer and activator of transcription 3 (STAT3), and beta-lactamases from Escherichia coli and Staphylococcus aureus.

Dataset Information

Promoting antihepatocellular carcinoma activity against human HepG2 cells via pyridine substituted palladium complexes: in vitro evaluation and QSAR studies.

Publications

Promoting antihepatocellular carcinoma activity against human HepG2 cells via pyridine substituted palladium complexes: in vitro evaluation and QSAR studies.

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