Single crystal investigation, spectroscopic, DFT studies, and in-silico molecular docking of the anticancer activities of acetylacetone coordinated Re(I) tricarbonyl complexes

Manicum, Amanda-Lee E.; Louis, Hitler; Mathias, Gideon E.; Agwamba, Ernest C.; Unimuke, Tomsmith O.; Nzondomyo, Wakopo J.; Sithole, Sibusiso A.; Biswas, Supratim; Prince, Sharon

doi:10.1016/j.ica.2022.121335

Cited by 12 publications

(3 citation statements)

References 77 publications

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“…Complexes which contain the fac-[Re I (CO)(imidazole)] + moiety and bidentate OO ligands, such as acetylacetonate and/or aromatic bidentate ligands similar to maltol, have been reported in the The metal-to-monodentate ligand bond distance and metal-bidentate ligand bond distance depends on the nature of the coordinating atom and has similar behavior with other coordinated phosphorous, as reported in the literature [30,31]. Complexes which contain the fac-[Re I (CO)(imidazole)] + moiety and bidentate OO ligands, such as acetylacetonate and/or aromatic bidentate ligands similar to maltol, have been reported in the literature [6,7,[32][33][34]. In all complexes, the Re-N and Re-O bonds distances are ~2.19 Å and 2.12-2.16 Å, respectively, and the Re-CO bond lengths are 1.90-1.93 Å.…”

Section: Resultsmentioning

confidence: 62%

New fac-[Re(CO)3(OO)(L)] and [Re(CO)2(OO)(L)2] Complexes Bearing Two Natural Food Additives, Maltol and Kojic Acid, as OO Ligands

Panagiotopoulou,

Kyprianidou,

Tsoukalas

et al. 2024

Crystals

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The synthesis and structural characterization of new “2+1” mixed ligand fac-[Re(CO)3(OO)(L)] and Re(CO)2(OO)(L)2 complexes are reported herein. Maltol and kojic acid were chosen as bidentate OO ligands, while imidazole, isocyanocyclohexane or triphenylphosphine were selected as the monodentate ligands. The synthesis of the rhenium complexes was based on the reaction of [NEt4]2[Re(CO)3Br3] with maltol and kojic acid to generate the intermediate aqua complex fac-[Re(CO)3(OO)(H2O)], followed by the replacement of the labile aqua ligand by the monodentate ligand. Structural characterization of all Re complexes was established by NMR and IR spectroscopies, as well as two of them by single-crystal X-ray crystallography, revealing distorted octahedral geometry around the Re center. In the crystal lattice, the complexes form supramolecular networks due to the development of intermolecular interactions of the N-H⋯O, C-H⋯O and C-H⋯π type.

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Section: Resultsmentioning

confidence: 62%

New fac-[Re(CO)3(OO)(L)] and [Re(CO)2(OO)(L)2] Complexes Bearing Two Natural Food Additives, Maltol and Kojic Acid, as OO Ligands

Panagiotopoulou,

Kyprianidou,

Tsoukalas

et al. 2024

Crystals

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“…Therefore, smaller energy gaps between the HOMO and LUMO of the PA-fluorophore complexes result in greater chemical reactivity potency and afford better electronic activity than higher energy gaps, which thus influences the interactions between PA and the fluorophores. 43,44 The other phenolichydroxyl quenchers also interact with the fluorophores, but to a lesser extent as compared to picric acid.…”

Section: Determination Of Pa Detection Limitmentioning

confidence: 99%

Imidazole-based fluorescent probes: concomitant effects of N1 substitution and lone pair on selective recognition of picric acid

2023

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“…the choice of armchair or zigzag style of fullerenes doesn't have a lot of impact on the sorption energy and additionally increasing the length or diameter of the nanotube is not very vital to the sorption energy which attracts to past studies. [48][49][50][51][52][53][54][55][56][57][58][59][60][61][62][63] Therefore, to balance the computation time and also the impact of the dimensions of the structures, the most effective choice accessible is to use armchair (5,5) nanotubes. Pristine boron nitride nanotube has been utilized to create BNAl dop NT.…”

Section: Geometric Surveysmentioning

confidence: 99%

Adsorption of proteinogenic amino acid on Al‐ and C‐doped boron nitride nanotube (BNNT)

Mohammadi,

Abdullah,

Louis

et al. 2023

Vietnam Journal of Chemistry

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Efficient determination of proteinogenic amino acid is of great relevance, and evaluating the intrinsic interaction of this amino acid of interest with nanotubes play a crucial role in adsorption and sensing mechanism, and in determining proteinogenic amino acid measurement index. As such, the study apparently sought to examine the adsorption of the proteinogenic amino acid (proline) on the bare surfaces of carbon boron nitride, boron nitride, and boron nitride doped with the aluminum element nanotubes. In accordant with the geometric optimization, different dispersion models: PBE0, ωB97XD, M06‐2X, and B3LYP‐D3(GD3BJ) were used; note that the latter is used only in wave function analysis studies. Studies show that the strongest adsorption belongs to boron nitride nanotubes doped with aluminum (BNAldopNT), with similar and more negative adsorption energy of ‐0.719, ‐1.393, ‐1.001, and ‐1.098eV respectively for the various benchmarked functionals utilized in the study. Then the highest energy and adsorption strength was obtained for the boron nitride nanotube (BNNT), and at the end is the carbon boron nitride nanotube (i.e. BNAldopNT > BNNT > BC2NNT). As such, in tandem with the energetic analysis carried out suggests that BNAldopNT might be a potent and preferred candidate for the adsorption of the proteinogenic amino acid (proline molecule)among other studied nanotubes, with respect to their respective adsorption energy values

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Single crystal investigation, spectroscopic, DFT studies, and in-silico molecular docking of the anticancer activities of acetylacetone coordinated Re(I) tricarbonyl complexes

Cited by 12 publications

References 77 publications

New fac-[Re(CO)3(OO)(L)] and [Re(CO)2(OO)(L)2] Complexes Bearing Two Natural Food Additives, Maltol and Kojic Acid, as OO Ligands

New fac-[Re(CO)3(OO)(L)] and [Re(CO)2(OO)(L)2] Complexes Bearing Two Natural Food Additives, Maltol and Kojic Acid, as OO Ligands

Imidazole-based fluorescent probes: concomitant effects of N1 substitution and lone pair on selective recognition of picric acid

Adsorption of proteinogenic amino acid on Al‐ and C‐doped boron nitride nanotube (BNNT)

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