title: Synthesis, characterization, DFT and biological studies of isatinpicolinohydrazone and its Zn(II), Cd(II) and Hg(II) complexes.
abstract: Isatinpicolinohydrazone (H2IPH) and its Zn(II), Cd(II) and Hg(II) complexes have been synthesized and investigated using physicochemical techniques viz. IR, (1)H NMR, (13)C NMR, UV-Vis spectrometric methods and magnetic moment measurements. The investigation revealed that H2IPH acts as binegative tetradentate in Zn(II), neutral tridentate in Cd(II) and as neutral bidentate towards Hg(II) complex. Octahedral geometry is proposed for all complexes. The bond length, bond angle, chemical reactivity, energy components (kcal/mol), binding energy (kcal/mol) and dipole moment (Debyes) for all the title compounds were evaluated by DFT and also MEP for the ligand is shown. Theoretical infrared intensities of H2IPH and also the theoretical electronic spectra of the ligand and its complexes were calculated. The thermal behavior and the kinetic parameters of degradation were determined using Coats-Redfern and Horowitz-Metzger methods. The in vitro antibacterial studies of the complexes proved them as growth inhibiting agents. The DDPH antioxidant of the compounds have been screened. Antitumor activity, carried out in vitro on human mammary gland (breast) MCF7, have shown that Hg(II) complex exhibited potent activity followed by Zn(II), Cd(II) complexes and the ligand.
authors.affiliation: Department of Chemistry, Faculty of Science, Mansoura University, Mansoura, P.O. Box 70, Mansoura, Egypt.
authors.forename: O A
authors.initials: OA
authors.lastname: El-Gammal
authors.affiliation: Department of Chemistry, Faculty of Science, Mansoura University, Mansoura, P.O. Box 70, Mansoura, Egypt.
authors.forename: T H
authors.initials: TH
authors.lastname: Rakha
authors.affiliation: Department of Chemistry, Faculty of Science, Mansoura University, Mansoura, P.O. Box 70, Mansoura, Egypt.
authors.forename: H M
authors.initials: HM
authors.lastname: Metwally
authors.affiliation: Department of Chemistry, Faculty of Science, Mansoura University, Mansoura, P.O. Box 70, Mansoura, Egypt. Electronic address: gaelreash@mans.edu.eg.
authors.forename: G M
authors.initials: GM
authors.lastname: Abu El-Reash
mesh_terms: D000970:Antineoplastic Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D001943:Breast Neoplasms / Q000188:drug therapy*; D002104:Cadmium / Q000737:chemistry / Q000494:pharmacology; D045744:Cell Line, Tumor; D005260:Female; D006801:Humans; D006835:Hydrazones; D008628:Mercury / Q000737:chemistry / Q000494:pharmacology; D015032:Zinc / Q000737:chemistry / Q000494:pharmacology
chemical_list: D000970:Antineoplastic Agents; D006835:Hydrazones; D002104:Cadmium; D008628:Mercury; D015032:Zinc
keywords: DFT molecular modeling; DPPH antioxidant and MCF7 cell line; Fukui function; Hydrazones; Spectral characterization