Synthesis, structures, DNA-binding and anticancer activities of some copper(I)-phosphine complexes

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).

Section: Methodology Of Synthesismentioning

confidence: 99%

“…ii) Generating the alpha-site sphere on site finder and adapted in linesurface maps. [23] Then docking process will be started between aimed sides (ligand-receptor). Each docking process was executed up to 30 trails over surface interiorgrooves.…”

Section: Molecular Docking Studymentioning

confidence: 99%

Synthesis of novel VO (II)‐thaizole complexes; spectral, conformational characterization, MOE‐docking and genotoxicity

El‐Metwaly

Althagafi

Katouah

et al. 2019

“…Under numbering scheme, the extracted files (log and chk) were visualized with Gauss-screen [20] to obtain fundamental data. In addition, the functional physical indexes were estimated [21,22] based on frontier energy gaps (ΔE = E LUMO − E HOMO ) to recognize many considerable features.…”

Section: Theoretical Treatments 231 | Conformational Strategymentioning

confidence: 99%

Characterization of new Co(II) complexes and photographic monitoring for their toxic impact on breast cancer cells according to simulation study

Shah

Habeebullah

Saad

et al. 2020

Five new nitrogen‐rich ligands (thioanhydrides) were synthesized and fully characterized. Then, their corresponding Co(II) complexes were prepared and also elucidated by analytical and spectral conformational techniques. First of all, the mono‐negative tri‐dentate mode was proposed with all derivatives towards mono‐nuclear central atom. According to ligand field transitions and magnetic susceptibility values, the square‐planar as well as octahedral geometries were the forms suggested. The presence of water molecules was investigated thermally. For conformational implementation under optimal conditions, energy minimization was carried out and fundamental data were obtained and studied. In silico investigation was carried out using the MOE docking approach to predict the inhibition activity for the new compounds. The Co(II)–3e complex played an excellent inhibitory role. After that and based on preliminary results, in vitro antitumor screening against MCF‐7 cell line was conducted for all Co(II) complexes. The results were consistent with that for standard drug (doxorubicin), and the inhibition feature for the complexes was ranked. Through photographic monitoring, outstanding inhibition activity towards breast cancer spreading was recorded for the Co(II)–3e complex, which coincides well with MOE docking data.

“…MOE is the recent docking module (MOE, Vs. 2015) used to simulate the interference between tested compound and functional cell‐proteins This simulation process was conducted onto all synthesizes (ligands & complexes) against 3s7s and 5jm5 proteins. This study is a preliminary examination, used to give a broad view about the extent of effectiveness for the tested compound (inhibitor) against selected pathogen.…”

Section: Synthesismentioning

confidence: 99%

Synthesis, analytical and spectral characterization for new VO (II)‐triazole complexes; conformational study beside MOE docking simulation features

El‐Metwaly

Farghaly

Elghalban

2020

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.