Mixed-ligand complex formation of tenoxicam drug with some transition metal ions in presence of valine: Synthesis, characterization, molecular docking, potentiometric and evaluation of the humeral immune response of calves

作者：Mohamed Gehad G; El Sherif Ahmed A; Saad Mohamed A; El Sawy Sara E A; Morgan Sh M^*

来源：Journal of Molecular Liquids, 2016, 223: 1311-1332.

DOI：10.1016/j.molliq.2016.09.065

• Tenoxicam
• Molecular structures
• Molecular docking
• X-ray
• Thermodynamics parameters
• Immune response

A combined experimental and computational study of novel mixed ligand Cu(II), Ni(II), Co(II), Mn(II), Zn(II), Fe(III) and Cr(III) complexes of tenoxicam drug (H(2)Ten) and valine (Val) have been reported. The complexes have been characterized using elemental analyses, molar conductance, IR, UV-Vis, magnetic moment, diffused reflectance, thermal analysis and X-ray powdered diffraction. IR and. UV-Vis spectra confirm that H(2)Ten behaves as a neutral bidentate ligand co-ordinated to the metal ions via the pyridine-N and carbonyl group of the amide moiety. Quantum chemical calculations were performed with semi-empirical method to find the optimum geometry of complexes. Also, valuable information is obtained from calculations of molecular parameters for all complexes including net dipole moment of the metal complexes, values of binding energy, which proved that the complexes are more stable than the free ligand. X-ray powder diffraction is used as a new tool to estimate the crystallinity of chelates as well as to elucidate their geometrical structures. The protonation equilibria of tenoxicam (H2Ten) formed in DMSO-water solution were calculated using the nonlinear least-squares program MINIQUAD-75. The concentration distribution of the various species has been evaluated, The effect of DMSO as a solvent on the protonation constants of H2Ten was discussed. The thermodynamic parameters Delta H degrees and Delta S degrees calculated from the temperature dependence of the equilibrium constants were investigated. The humeral immune response of calves vaccinated with inactivated IBR vaccine and ternary M-H(2)Ten-Val chelates was evaluated. Molecular docking was used to predict the binding between tenoxicam and the receptors of prostate cancer mutant 2q7k-hormone, breast cancer mutant 3hb5-oxidoreductase, crystal structure E. coil (3T88) and crystal structure of S. aureus (3q8u).

• 出版日期2016-11