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• W2345540823 abstract "Abstract New metal ion complexes were synthesized using Schiff base derivative and characterized using spectral and theoretical analysis. IR and 1H NMR spectra, suggest bi-dentate to tetra-dentate mode of bonding each towards two metal ions. Square-planar and octahedral configurations are the two proposed geometries for Pd(II) or Pt(II) and Co(II) or Ni(II) complexes, respectively. Significant spectral parameters were calculated to emphasis on the type of bonds between active sites and the metal atoms. XRD patterns and TEM images stressed on the nanometer sized appearance for all investigated compounds. Theoretical considerations were implemented using Gaussian09 and Autodock computational tools. HF/LANL2DZ molecular modeling exerts the optimized structures which agree with the spectral data. The frontier molecular orbitals, HOMO and LUMO were calculated. Also, the calculated geometric parameters foresee the distinguish bioactive features of all compounds under interest. Molecular docking utilizes defiant protein receptors attributed to the microorganisms executed in biological application as; 3t88, 3ty7, 3cku, 2ylh and 2jrs. Considerable reduction in binding energies was recorded along the docking process. The docked Schiff base ligand displays significant energy data with hepatocellular carcinoma (2jrs) and Escherichia coli (3t88) receptors. This deducts the affinity of designed drug against the two infections. The antibacterial and antifungal activities were tested against different microorganisms. The scanned compounds display a comparable inhibition activity along the investigation process. IC50 was determined for all compounds against hepatocellular carcinoma cells. Co(II) and Ni(II) complexes are introducing an excellent activity towards the inhibition of all microorganisms and also offer the best IC50 values in carcinoma cell line investigation." @default.
• W2345540823 created "2016-06-24" @default.
• W2345540823 creator A5022247649 @default.
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• W2345540823 date "2016-08-01" @default.
• W2345540823 modified "2023-10-16" @default.
• W2345540823 title "Hartree-Fock, molecular docking, spectral, kinetic and antitumor considerations for cobalt, nickel, palladium and platinum (II)-bis carbothiohydrazide complexes" @default.
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• W2345540823 doi "https://doi.org/10.1016/j.molliq.2016.04.083" @default.
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