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

doi:10.1016/j.heliyon.2024.e37505

Comprehensive analysis of the electronic, thermodynamic, and spectroscopic properties of a Cu(II)-based complex with 1,10-phenanthroline and L-glutamine

Heliyon. 2024 Sep 5;10(20):e37505. doi: 10.1016/j.heliyon.2024.e37505. eCollection 2024 Oct 30.

Affiliations

¹ Center for Sciences of Imperatriz, Health and Technology, Federal University of Maranhão - UFMA, 65900-410, Imperatriz, MA, Brazil.
² Coordination of the Science and Technology Course, Federal University of Maranhão - UFMA, 65800-000, Balsas, MA, Brazil.
³ Experimental Oncology Laboratory, Nucleus for Research in Drug Development (NPDM), Fortaleza, CE, 60430-270, Brazil.
⁴ Institute of Exact and Natural Sciences, Federal University of Pará-UFPA, 66075-110, Belém, PA, Brazil.

Abstract

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.

Keywords: Copper complex; Cytotoxic activity; DFT studies; Physical and chemical characterizations; Solvation effects.