Comprehensive analysis of the electronic, thermodynamic, and spectroscopic properties of a Cu(II)-based complex with 1,10-phenanthroline and L-glutamine
Marinaldo V. Souza Junior,
João G. Oliveira Neto,
Walajhone O. Pereira,
Jéssica A.O. Rodrigues,
Jailton R. Viana,
Aramys S. Reis,
Mateus R. Lage,
Guilherme G.C. Carvalho,
Cláudia O. Pessoa,
Adenilson O. dos Santos,
Francisco F. de Sousa
Affiliations
Marinaldo V. Souza Junior
Center for Sciences of Imperatriz, Health and Technology, Federal University of Maranhão - UFMA, 65900-410, Imperatriz, MA, Brazil
João G. Oliveira Neto
Center for Sciences of Imperatriz, Health and Technology, Federal University of Maranhão - UFMA, 65900-410, Imperatriz, MA, Brazil
Walajhone O. Pereira
Center for Sciences of Imperatriz, Health and Technology, Federal University of Maranhão - UFMA, 65900-410, Imperatriz, MA, Brazil
Jéssica A.O. Rodrigues
Center for Sciences of Imperatriz, Health and Technology, Federal University of Maranhão - UFMA, 65900-410, Imperatriz, MA, Brazil
Jailton R. Viana
Center for Sciences of Imperatriz, Health and Technology, Federal University of Maranhão - UFMA, 65900-410, Imperatriz, MA, Brazil
Aramys S. Reis
Center for Sciences of Imperatriz, Health and Technology, Federal University of Maranhão - UFMA, 65900-410, Imperatriz, MA, Brazil
Mateus R. Lage
Center for Sciences of Imperatriz, Health and Technology, Federal University of Maranhão - UFMA, 65900-410, Imperatriz, MA, Brazil; Coordination of the Science and Technology Course, Federal University of Maranhão – UFMA, 65800-000, Balsas, MA, Brazil
Guilherme G.C. Carvalho
Experimental Oncology Laboratory, Nucleus for Research in Drug Development (NPDM), Fortaleza, CE, 60430-270, Brazil
Cláudia O. Pessoa
Experimental Oncology Laboratory, Nucleus for Research in Drug Development (NPDM), Fortaleza, CE, 60430-270, Brazil
Adenilson O. dos Santos
Center for Sciences of Imperatriz, Health and Technology, Federal University of Maranhão - UFMA, 65900-410, Imperatriz, MA, Brazil
Francisco F. de Sousa
Center for Sciences of Imperatriz, Health and Technology, Federal University of Maranhão - UFMA, 65900-410, Imperatriz, MA, Brazil; Institute of Exact and Natural Sciences, Federal University of Pará-UFPA, 66075-110, Belém, PA, Brazil; Corresponding author. Institute of Exact and Natural Sciences, Federal University of Pará-UFPA, 66075-110, Belém, PA, Brazil.
This study reports additional information's of geometric, electronic, thermodynamic, and vibrational properties of a Cu(II) complex with 1,10-phenanthroline and L-glutamine ligands. The experimental spectroscopic analyses were corroborated by density functional theory (DFT). Furthermore, these properties were evaluated using an implicit solvation method with water and methanol solvents, including vacuum condition. The theoretical predictions provided a deeper understanding of the frontier molecular orbitals, chemical reactivity indices, dipole moment, and electrostatic potential maps. A computational analysis of the intermolecular interactions using Hirshfeld surfaces was also performed, which demonstrated that the H⋯O/O⋯H and H⋯H interactions are mainly responsible for the structural and thermal stability of the complex. The calculated intramolecular vibration bands showed a good correlation with the experimental Raman and infrared (IR) data, although solvation effects caused some wavenumber shifts. In vitro, antitumor assays were performed to evaluate the cytotoxic effects of the complex against prostate (PC-3) and glioblastoma (SNB-19) cancer cells. Absorption, distribution, metabolism, and excretion (ADME) parameters, along with drug-like properties, are also presented in this work.
