A hydrogen-bridged dimeric stacked structure in a dioximato complex: (oxamide oximato)(oxamide oxime)platinum(II) iodide dihydrate, [Pt(C2H5N4O2)(C2H6N4O2)]I.2H2O

Endres, H.

doi:10.1107/s0108270185006539

Cited by 5 publications

(1 citation statement)

References 4 publications

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“…Platinum (II) complexes are relatively important in the treatment of cancer. For anti-cancer platinum-based drugs, mainly experimental studies have quite extensive and there are major economic losses in these studies [14][15][16][17][18][19][20].…”

Section: Introductionmentioning

confidence: 99%

Hidroksi- ve Sülfonamid- Azobenzen Platin (II) Komplekslerinin Yapısal, Spektroskopik ve Anti-Kanser Özellikleri: DFT ve Moleküler Yerleştirme Çalışmaları

Erkan

2018

Cumhuriyet Science Journal

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The three platinum (II) complexes ([Pt(L1)(DMSO)Cl], [Pt(L2)(DMSO)Cl] and [Pt(L2) 2 ]) bearing the bidentate ligands sulphonamide-((E)-2-(4-methylphenylsulfonamido)-2′,6′-difluoroazobenzene, HL1) and hydroxy-azo-2,6-difluorobenzene ((E)-2-((2,6-difluorophenyl)diazenyl)phenol, HL2) were optimized with the optimum levels of B3LYP/6-31+G(d) and B3LYP/LANL2DZ/6-31+G(d) level. The structural parameters (bond lengths and ligand angles), IR and 1 H, 13 C and 19 F-NMR spectra obtained from the optimized structures were compared with the experimental data and the results were found to be consistent with the experimental results. Experimental inhibition activities against A2780 and A2780CP70 cancer cells were compared with quantum chemical parameters such as HOMO energy (E HOMO ), LUMO energy (E LUMO ), LUMO-HOMO energy vacancy (E), hardness (), softness (), electronegativity () and chemical potential (). The relationship between the molecular structure with the biological activity was examined and E LUMO order was found to be compatible with the experimental inhibition efficiency ranking. Molecular electrostatic potential (MEP) maps were studied of ligands and complexes exhibiting anti-cancer properties and for ligands and complexes, regions of attachment to cancer cells were determined. In addition, electrostatic potential (ESP) charges obtained from MEP maps of ligands and complexes were ranked according to their ease of binding to the cancer cell. The obtained ranking was found to be in accordance with the experimental inhibition efficiency order. For studied ligands and complexes, molecular docking studies were carried out with the Hex.8.0.0 program. The target proteins (PDB ID: 4M5W and 5FI4, respectively) corresponding to the A2780 and A2780CP70 cell lines were selected in the literature. The interaction energies of 4M5W and 5FI4 target proteins with HL1 and HL2 ligands were calculated to be -300.02, -240.80 and -336.64, -247.04 kJ/mol, respectively. The binding energies between the complexes and 4M5W and 5FI4 target proteins were calculated to be -387.52, -285.44, -364.88 and -399.63, -297.8, -385.323 kJ/mol. According to these results, the experimental and calculated inhibition efficiency order was found to be compatible.

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Section: Introductionmentioning

confidence: 99%

Hidroksi- ve Sülfonamid- Azobenzen Platin (II) Komplekslerinin Yapısal, Spektroskopik ve Anti-Kanser Özellikleri: DFT ve Moleküler Yerleştirme Çalışmaları

Erkan

2018

Cumhuriyet Science Journal

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Palladium and platinum

Chaloner¹

1990

Coordination Chemistry Reviews

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Synthesis, Characterization, and Studies of Coordination-Polymeres With Isomeric Pyridylcyanoximes: Route to Metal Ribbons With Very Short Tl···Tl Separations

Marcano

Gerasimchuk

Nemykin

et al. 2012

Crystal Growth & Design

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Two isomeric pyridylcyanoximes, H(3PCO) and H(4PCO), containing nitrogen atoms of the heterocycle at 3-and 4-positions, respectively, were synthesized and thoroughly characterized using IR (including 15 N labeling), UV−visible, 1 H, 13 C one-and two-dimensional NMR spectroscopy, and X-ray analysis. The H(3PCO) exists as a mixture of syn-and anti-isomers in solutions, contrary to H(4PCO) which is present only as an antiisomer. Both compounds have planar geometry in the solid state and form elegant zigzag chains via H-bonding between the oxime group and the N-atom of the heterocycle. The H(3PCO) and H(4PCO) upon addition of a base form colored conjugated and solvatochromic anions in solutions. The reaction of the hot aqueous solution of Tl 2 CO 3 with solid isomeric pyridylcyanoximes leads to TlL, which were characterized by elemental analyses, IR spectroscopy, and X-ray analysis. Both complexes represent three-dimensional coordination polymers of different complexities where cyanoxime anions act as bridging ligands. Thallium(I) atoms in Tl(3PCO) and Tl(4PCO) form infinite, planar "metal ribbons" with unusually short intermetallic distances: 3.705 Å in Tl(3PCO) and 3.635 Å in Tl(4PCO) respectively, which are close to that in metallic thallium (3.465 Å). The latter compound has the second shortest Tl•••Tl thallophillic interaction reported in the literature thus far. Both yellow Tl(3PCO) and orange Tl(4PCO) are insulators at ambient conditions: R ∼ 1 × 10 11 Ohm.

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A hydrogen-bridged dimeric stacked structure in a dioximato complex: (oxamide oximato)(oxamide oxime)platinum(II) iodide dihydrate, [Pt(C2H5N4O2)(C2H6N4O2)]I.2H2O

Cited by 5 publications

References 4 publications

Hidroksi- ve Sülfonamid- Azobenzen Platin (II) Komplekslerinin Yapısal, Spektroskopik ve Anti-Kanser Özellikleri: DFT ve Moleküler Yerleştirme Çalışmaları

Hidroksi- ve Sülfonamid- Azobenzen Platin (II) Komplekslerinin Yapısal, Spektroskopik ve Anti-Kanser Özellikleri: DFT ve Moleküler Yerleştirme Çalışmaları

Palladium and platinum

Synthesis, Characterization, and Studies of Coordination-Polymeres With Isomeric Pyridylcyanoximes: Route to Metal Ribbons With Very Short Tl···Tl Separations

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