PPGCM/CCIM

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
DISCENTE: JAILTON ROMAO VIANA
DATA: 16/01/2026
HORA: 14:00
LOCAL: Auditório da Pós-Graduação – no prédio da Unidade de Preparação e Caracterização de Materiais
TÍTULO: "Bioactive complexes of Mg(II), Mn(II), Co(II), Ni(II), and Zn(II) with phenanthroline and maleic acid ligands: an integrated approach involving crystallization, characterization, and molecular modeling"
PALAVRAS-CHAVES: Coordination complex; 1,10-phenanthroline; maleic acid; molecular modeling; biological activity.
PÁGINAS: 190
GRANDE ÁREA: Multidisciplinar
ÁREA: Materiais
RESUMO: This work investigated the synthesis, characterization, in silico studies, and potential biological applications of a series of coordination complexes containing Mg(II), Mn(II), Co(II), Ni(II), and Zn(II) with 1,10-phenanthroline and maleic acid ligands. The complexes were synthesized via slow solvent evaporation and structurally characterized by powder X-ray diffraction with Rietveld refinement, which revealed that the Mg(II) and Zn(II) complexes crystallize in monoclinic systems (space groups P21/c and P21, respectively), while the isostructural Mn(II), Co(II), and Ni(II) complexes adopt a triclinic crystal system (space group 1̅ ). The vibrational properties were studied by Fourier-transform infrared (FT-IR) and Raman spectroscopies. The Mg(II) and Zn(II) complexes were evaluated by thermogravimetric (TG) analysis, differential thermal analysis (DTA), and differential scanning calorimetry (DSC), confirming their stability over a temperature range appropriate for biological applications. In addition, a theoretical study based on density functional theory (DFT) was carried out, from which the optimized geometries of the complexes in different environments were obtained, corroborating their slightly distorted octahedral structures and providing electronic properties, thermochemical data, and the theoretical vibrational spectra. Hirshfeld surface analysis and a study by using quantum theory of atoms in molecules (QTAIM) detailed the intermolecular interactions and the partially covalent nature of the metal-ligand bonds. The pharmacological potential was evaluated through in silico and in vitro studies. Molecular docking simulations indicated stable interactions between the complexes and DNA and BSA, with particular emphasis on the Co(II) complex, which showed the highest affinity. The in vitro cell viability assays demonstrated selective cytotoxic activity of Co(II) and Mn(II) complexes against breast (MCF-7, MDA-MB-231) and cervical (SiHa, HeLa) tumor cell lines. Additionally, the Zn(II) complex exhibited bactericidal activity against Escherichia coli, bacteriostatic effects against Staphylococcus aureus and Enterococcus faecalis, and anti-inflammatory activity through inhibition of nitric oxide production. Predictive pharmacokinetic profiles (ADME) suggested good oral absorption and low penetration into the central nervous system for this complex. Taken together, the results obtained indicate the successful production of stable and fully structurally characterized metal complexes, whose electronic, thermal, and biological properties make them promising candidates for the development of new antitumor, antibacterial, and anti-inflammatory agents, validating the multidisciplinary approach that integrated synthesis, advanced characterization, molecular modeling, and preliminary biological evaluation.
MEMBROS DA BANCA:
Interno - 1655367 - ADENILSON OLIVEIRA DOS SANTOS
Presidente - 2326984 - MATEUS RIBEIRO LAGE
Externo à Instituição - TARCISO SILVA DE ANDRADE FILHO - UNIFESSPA