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Volume 30
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10.3390/molecules30132873
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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

Exploring the Potential of a New Nickel(II):Phenanthroline Complex with L-isoleucine as an Antitumor Agent: Design, Crystal Structure, Spectroscopic Characterization, and Theoretical Insights

by
Jayson C. dos Santos
1,
João G. de Oliveira Neto
1,
Ana B. N. Moreira
1,
Luzeli M. da Silva
1,
Alejandro P. Ayala
2,
Mateus R. Lage
1,
Rossano Lang
3,
Francisco F. de Sousa
4,
Fernando Mendes
5 and
Adenilson O. dos Santos
1,*
1
Center for Sciences of Imperatriz, Federal University of Maranhão—UFMA, Imperatriz 65900-410, MA, Brazil
2
Department of Physics, Federal University of Ceará—UFC, Fortaleza 65455-900, CE, Brazil
3
Institute of Science and Technology, Federal University of São Paulo—UNIFESP, São José dos Campos 12231-280, SP, Brazil
4
Institute of Exact and Natural Sciences, Federal University of Para—UFPA, Belém 66075-110, PA, Brazil
5
Department Biomedical Laboratory Sciences, ESTEC-Coimbra Health School, Polytechnic Institute of Coimbra, 3046-854 Coimbra, Portugal
*
Author to whom correspondence should be addressed.
Molecules 2025, 30(13), 2873; https://doi.org/10.3390/molecules30132873
Submission received: 26 May 2025 / Revised: 2 July 2025 / Accepted: 4 July 2025 / Published: 6 July 2025
(This article belongs to the Special Issue Synthesis and Biological Evaluation of Coordination Compounds)
Versions Notes

Abstract

This study presents the synthesis, physicochemical characterization, and biological evaluation of a novel ternary nickel(II) complex with isoleucine and 1,10-phenanthroline ligands, [Ni(Phen)(Ile)2]∙6H2O, designed as a potential antitumor agent. Single-crystal X-ray diffraction revealed a monoclinic structure (C2-space group) with an octahedral Ni(II) coordination involving Phen and Ile ligands. A Hirshfeld surface analysis highlighted intermolecular interactions stabilizing the crystal lattice, with hydrogen bonds (H···H and O···H/H···O) dominating (99.1% of contacts). Density functional theory (DFT) calculations, including solvation effects (in water and methanol), demonstrated strong agreement with the experimental geometric parameters and revealed higher affinity to the water solvent. The electronic properties of the complex, such as HOMO−LUMO gaps (3.20–4.26 eV) and electrophilicity (4.54–5.88 eV), indicated a charge-transfer potential suitable for biological applications through interactions with biomolecules. Raman and infrared spectroscopic studies showed vibrational modes associated with Ni–N/O bonds and ligand-specific deformations, with solvation-induced shifts observed. A study using ultraviolet–visible–near-infrared absorption spectroscopy demonstrated that the complex remains stable in solution. In vitro cytotoxicity assays against MCF-7 (breast adenocarcinoma) and HCT-116 (colorectal carcinoma) cells showed dose-dependent activity, achieving 47.6% and 65.3% viability reduction at 100 μM (48 h), respectively, with lower toxicity to non-tumor lung fibroblasts (GM07492A, 39.8%). Supporting the experimental data, we performed computational modeling to examine the pharmacokinetic profile, with particular focus on the absorption, distribution, metabolism, and excretion properties and drug-likeness potential.
Keywords: nickel(II) complex; crystal growth; DFT calculations; Hirshfeld surfaces; vibrational spectroscopy; cytotoxicity nickel(II) complex; crystal growth; DFT calculations; Hirshfeld surfaces; vibrational spectroscopy; cytotoxicity

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MDPI and ACS Style

Santos, J.C.d.; Neto, J.G.d.O.; Moreira, A.B.N.; da Silva, L.M.; Ayala, A.P.; Lage, M.R.; Lang, R.; de Sousa, F.F.; Mendes, F.; dos Santos, A.O. Exploring the Potential of a New Nickel(II):Phenanthroline Complex with L-isoleucine as an Antitumor Agent: Design, Crystal Structure, Spectroscopic Characterization, and Theoretical Insights. Molecules 2025, 30, 2873. https://doi.org/10.3390/molecules30132873

AMA Style

Santos JCd, Neto JGdO, Moreira ABN, da Silva LM, Ayala AP, Lage MR, Lang R, de Sousa FF, Mendes F, dos Santos AO. Exploring the Potential of a New Nickel(II):Phenanthroline Complex with L-isoleucine as an Antitumor Agent: Design, Crystal Structure, Spectroscopic Characterization, and Theoretical Insights. Molecules. 2025; 30(13):2873. https://doi.org/10.3390/molecules30132873

Chicago/Turabian Style

Santos, Jayson C. dos, João G. de Oliveira Neto, Ana B. N. Moreira, Luzeli M. da Silva, Alejandro P. Ayala, Mateus R. Lage, Rossano Lang, Francisco F. de Sousa, Fernando Mendes, and Adenilson O. dos Santos. 2025. "Exploring the Potential of a New Nickel(II):Phenanthroline Complex with L-isoleucine as an Antitumor Agent: Design, Crystal Structure, Spectroscopic Characterization, and Theoretical Insights" Molecules 30, no. 13: 2873. https://doi.org/10.3390/molecules30132873

APA Style

Santos, J. C. d., Neto, J. G. d. O., Moreira, A. B. N., da Silva, L. M., Ayala, A. P., Lage, M. R., Lang, R., de Sousa, F. F., Mendes, F., & dos Santos, A. O. (2025). Exploring the Potential of a New Nickel(II):Phenanthroline Complex with L-isoleucine as an Antitumor Agent: Design, Crystal Structure, Spectroscopic Characterization, and Theoretical Insights. Molecules, 30(13), 2873. https://doi.org/10.3390/molecules30132873

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