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Synthesis, structural, spectral and molecular docking of Ni(II) and Pd(II) complexes with isatin moiety and their DNA cleavage activity

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Title Synthesis, structural, spectral and molecular docking of Ni(II) and Pd(II) complexes with isatin moiety and their DNA cleavage activity
 
Creator Ali, Amna Q
Hamil, Abdusalam M
Eltayeb, Naser E
Teoh, Siang G
Soliman, Saied M
Lasri, Jamal
Hussien, Mostafa A
 
Subject 5-Nitro isatin
octahedral-geometry
4-phenyl-3-thiosemicarbazid
single-crystal XRD
square-planar geometry
supercoiled pBR322
 
Description 928-942
New complexes of Ni(II) and Pd(II) with Schiff base ligand derived from 5-nitro isatin with 4-phenyl-3-
thiosemicarbazide have been synthesized in absolute ethanol. The isolated solid compounds have been characterized by
elemental analyses and spectral (FT-IR, 1H NMR and UV-Vis) measurements. The Schiff base ligand has been further
characterized by single-crystal XRD. It has been found that the Schiff base ligand behaves as a tridentate ligand forming
chelates with 1:2 (metal:ligand) in the case of Ni-complex and 1:1 (metal:ligand) in the case of Pd-complex. Octahedral
geometry has been suggested for the Ni(II) chelate while square-planar geometry has been suggested for the Pd(II) chelate.
The supramolecular structure of the thiosemicarbazide is controlled by large number of short intermolecular contacts such as
O…H, H…H, C…C, S…C, S…H, S…N, H…C, N…O and C…O interactions where the most dominant contacts are H…H,
H…C, C…C, O…H and S…H interactions. The optimized molecular geometry calculated at B3LYP/6-31G(d,p) level
agreed very well with the reported X-ray structure. The two bands observed at 434 and 250 nm in the UV-Vis spectrum of
the compound in DMSO as solvent have been calculated using TD-DFT method at 430.9 nm (f = 0.1178) and 257.2 nm
(f = 0.387), respectively. These bands have been assigned to HOMO→LUMO (96%) and HOMO→LUMO+2 (90%)
excitations which belong to n-π* and π-π* transitions, respectively. All the synthesized compounds have been tested against
supercoiled pBR322 DNA. These compounds have been found to promote the cleavage of plasmid DNA in the presence of
H2O2. The molecular docking of the ligand and its metal complexes refer to groove binding toward the DNA with high
docking score of Ni(II) complex rather than the corresponding ligand and Pd(II) complex.
 
Date 2022-09-19T10:28:23Z
2022-09-19T10:28:23Z
2022-09
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/60511
https://doi.org/10.56042/ijc.v61i9.59413
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJC Vol.61(09) [Sep 2022]