Synthesis of new Cu(II)-benzohydrazide nanometer complexes, spectral, modeling, CT-DNA binding with potential anti-inflammatory and anti-allergic theoretical features
“…All tested complexes suffer deterioration, which starting with expel of water molecules that attached physically or chemically. The following successive stages, have been displayed complete vaporization for coordinating ligands as degraded particles . Up to 800 °C, all complexes‐skeleton were destroyed completely, leaving V 2 O 5 which usually polluted by carbon atoms.…”
New VO (II)‐thaizolyl hydrazine complexes were synthesized and characterized by analytical, spectral and theoretical techniques. Bi‐nuclear complexes were suggested for all synthesizes upon neutral poly‐dentate mode of bonding. UV–Vis and EPR spectra, proposed two structural geometries as, square‐planer and octahedral. TGA confirmed the contribution of solvent molecules through physical and/or coordinate‐bonding. XRD parameters calculated, displayed outstanding nanometer‐sizes for all nano‐crystalline compounds, which suffering slight imperfections. Also, SEM images showed, spherical‐shape that observed for most topographic particulates. Conformational study executed for all new synthesizes, demonstrated their optimized structural‐forms. Furthermore, important physical parameters were computed that predict essential characteristics as, biological efficiency. Predictable parameters as softness and electrophilicity, point to priority of VO (II)‐4d complex. Genotoxic study, was already examined, for all new synthesizes, against CT‐DNA and displayed complete deterioration for DNA, by influence of most tested compounds. Moreover, MOE‐docking technique, was executed against receptors of Y‐family DNA‐polymerase (4irk) and Key‐Enzyme Linking‐Metabolic Inflammation (4cyf). This docking study displayed the following ascending order; VO (II)‐4c,4irk ˃ VO (II)‐4d,4cyf ˃ VO (II)‐4c, 4cyf ˃ VO (II)‐4b, 4cyf, based on scoring‐energy values. This study concluded with promising prediction of these complexes in relation to DNA‐polymerase as well as inflammation enzyme that compared with known anti‐inflammatory drug (meloxicam).
“…All tested complexes suffer deterioration, which starting with expel of water molecules that attached physically or chemically. The following successive stages, have been displayed complete vaporization for coordinating ligands as degraded particles . Up to 800 °C, all complexes‐skeleton were destroyed completely, leaving V 2 O 5 which usually polluted by carbon atoms.…”
New VO (II)‐thaizolyl hydrazine complexes were synthesized and characterized by analytical, spectral and theoretical techniques. Bi‐nuclear complexes were suggested for all synthesizes upon neutral poly‐dentate mode of bonding. UV–Vis and EPR spectra, proposed two structural geometries as, square‐planer and octahedral. TGA confirmed the contribution of solvent molecules through physical and/or coordinate‐bonding. XRD parameters calculated, displayed outstanding nanometer‐sizes for all nano‐crystalline compounds, which suffering slight imperfections. Also, SEM images showed, spherical‐shape that observed for most topographic particulates. Conformational study executed for all new synthesizes, demonstrated their optimized structural‐forms. Furthermore, important physical parameters were computed that predict essential characteristics as, biological efficiency. Predictable parameters as softness and electrophilicity, point to priority of VO (II)‐4d complex. Genotoxic study, was already examined, for all new synthesizes, against CT‐DNA and displayed complete deterioration for DNA, by influence of most tested compounds. Moreover, MOE‐docking technique, was executed against receptors of Y‐family DNA‐polymerase (4irk) and Key‐Enzyme Linking‐Metabolic Inflammation (4cyf). This docking study displayed the following ascending order; VO (II)‐4c,4irk ˃ VO (II)‐4d,4cyf ˃ VO (II)‐4c, 4cyf ˃ VO (II)‐4b, 4cyf, based on scoring‐energy values. This study concluded with promising prediction of these complexes in relation to DNA‐polymerase as well as inflammation enzyme that compared with known anti‐inflammatory drug (meloxicam).
“…Also, minimized oscillator strength values beside the elevated excitation energy values, reveal stability of electronic configuration towards excitation. Moreover, dipole moment values suffer noticeable elevation, which considerably expected after coordination process…”
New triazole‐derivatives were synthesized and characterized (spectral, analytical and conformational). After that, the new derivatives were coordinated with VO (II) atom to prepare new series of complexes. Distorted octahedral and square‐pyramidal geometries, were the geometries suggested based on UV‐ Vis and ESR spectra. A neutral poly‐dentate mode of bonding was proposed by 1:1 (M:L), for all complexes. TGA study supports the molecular formula of VO (II) complexes as well as, mass spectral‐analysis that executed for examples. The isotropic, anisotropic, molecular orbital and Hamiltonian parameters were estimated upon ESR spectra, for selected complexes. XRD patterns were executed for three complexes, two among appeared with particulate‐sizes in nanometer‐range. Conformational study was executed for all synthesizes applying RTD‐B3LYP‐FC method. Essential physical parameters were estimated and discussed. MOE‐docking that considered a bright part, was performed over all compounds towards 3s7s and 5jm5, as functional tumor proteins. The docking interaction parameters, introduced strongly some synthesizes to be anti‐tumor agents.
“…This geometry suggested depends on existence of only one band in each spectrum at 10,000 or 13,889 cm −1 which attributes to 2 Eg → 2 T 2 g, transition, respectively [ 27 ]. Finally, due to presence of orbital-orbital contribution, the measured magnetic moment values (μ eff , BM) were changed from spin-only moment values (1.73 BM) [ 28 , 29 , 30 ]. Figure 4 Structural form of Cu(II)-L 4 complex.…”
New pyrazole derivatives were prepared and used to synthesize new bioactive agents from Cu(II) complexes that have OSN donors. Analytical and spectral (IR, UV-Vis, MS,
1
H NMR, ESR & XRD) instruments characterized these complexes as well as their corresponding ligands. The bonding mode has been modified from ligand to ligand and the molar ratio for isolated complexes has also varied (1:1/1:2, M:L). The geometry of isolated complexes was commonly proposed, based on electronic transitions and ESR spectral-parameters. Via computational approaches, these structures were optimized using standard programs (Gaussian 09 & HyperChem 8.1) under the required basis set. Consequently, important physical characteristics have been obtained after finishing the optimization process. Inhibition behavior of all new synthesizes was studied by MOE module as
in-silico
approach which conducted versus the crystal structure of NUDT5 protein (6gru) of breast cancer cells. The interaction features summarized from docking processes, reveal effective inhibition validity for new Cu(II) complexes versus breast cancer cells. This according to scoring energy values and the stability of docking complexes in true interaction path (bond length ≤3.5 Å) particularly with Cu(II)-L
3
and Cu(II)-L
4
complexes. This reflects the possibility of successful behavior during practical application through
in-vitro
assay that intended in this study. Finally, the degree of toxicity of such new compounds to the breast cancer cell line was determined by
in-vitro
screening. To judge perfectly on their toxicity,
in-vitro
screening must compared to positive control as Doxorubicin (reference drug). IC
50
values were calculated and represent Cu(II) complexes as outstanding cytotoxic agents which revealed superiority on the reference drug itself.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
