Synthesis of new Cu(II)-benzohydrazide nanometer complexes, spectral, modeling, CT-DNA binding with potential anti-inflammatory and anti-allergic theoretical features.

New nanometer Cu(II)-benzohydrazide complexes were synthesized and characterized. Mono negative tetra-dentate mode is the general feature proposed for all coordinating ligands. Variable structural forms were established, square-planer, tetrahedral and octahedral arrangements around copper centers. XRD and TEM studies displayed a nanometer size for crystalline compounds. TGA analysis of new complexes showed low thermal stability due to the presence of crystal water molecules. Kinetic parameters were calculated using two comparative methods for assertion. ESR study was performed on three chosen complexes to estimate essential spectral parameters and assert on proposed geometries. Gaussian09 software program and applying DFT/B3LYP method was used for optimizing all structures to give the best arrangement for atoms. Essential indexes were extracted from log files as well as other indexes were computed based on frontier energy gaps. Potential theoretical anti-inflammatory, antitumor and anti-allergic studies were executed using Autodock 4.2 tools. Essential energies were calculated over docking complexes corresponding to 5HN1, 5AV1 and 4H1L protein receptors for three pathogens (inflammation, liver cancer and allergy, respectively). H2L5 ligand displays significant activity towards inflammation and allergy diseases. Such potential feature will give a well insight about their biological attitude in future experimentation.

Synthesis of Pyrazolone Derivatives and Their Nanometer Ag(I) Complexes and Physicochemical, DNA Binding, Antitumor, and Theoretical Implementations.

Four pyrazolone derivatives and their corresponding silver complexes were synthesized and characterized. Based on elemental analysis, 1 : 2 (M : L) molar ratio was suggested for all inspected complexes. 1H, 13C NMR, mass, UV-Vis, TGA, and IR were the spectral tools used for describing the formulae. Moreover, XRD patterns and SEM pictures were used to evaluate the particle sizes which appeared strongly in nanometer range. CT-DNA study is the major consideration in this study, to test the interacting ability of all synthesized cationic complexes towards cell DNA. Each binding constant was computed and correlated with the Hammett sigma constant. Antitumor activity was examined upon three carcinoma cell lines (MCF-7, HepG2, and HCT116). The high efficiency was recorded towards MCF-7 (breast carcinoma) cell line. Kinetic studies yield essential parameters to assert on the rule of metal atom on thermal feature of organic compounds. Molecular modeling was implemented to optimize the structures of compounds. Also, molecular docking was achieved to obtain a clear view about proposed drug behavior within the affected cells. This was achieved through comparing the calculated internal energy values of all docking complexes. All the tested compounds displayed a significant interaction with breast cancer protein (strong matching with practical result) followed by DNA polymerase protein.