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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\u00b7\u00b7\u00b7H and O\u00b7\u00b7\u00b7H\/H\u00b7\u00b7\u00b7O) 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\u2212LUMO gaps (3.20\u20134.26 eV) and electrophilicity (4.54\u20135.88 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\u2013N\/O bonds and ligand-specific deformations, with solvation-induced shifts observed. A study using ultraviolet\u2013visible\u2013near-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 \u03bcM (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.<\/jats:p>","DOI":"10.3390\/molecules30132873","type":"journal-article","created":{"date-parts":[[2025,7,7]],"date-time":"2025-07-07T04:43:37Z","timestamp":1751863417000},"page":"2873","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["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"],"prefix":"10.3390","volume":"30","author":[{"ORCID":"https:\/\/orcid.org\/0009-0003-7949-9034","authenticated-orcid":false,"given":"Jayson C. dos","family":"Santos","sequence":"first","affiliation":[{"name":"Center for Sciences of Imperatriz, Federal University of Maranh\u00e3o\u2014UFMA, Imperatriz 65900-410, MA, Brazil"}]},{"given":"Jo\u00e3o G. de Oliveira","family":"Neto","sequence":"additional","affiliation":[{"name":"Center for Sciences of Imperatriz, Federal University of Maranh\u00e3o\u2014UFMA, Imperatriz 65900-410, MA, Brazil"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3153-9423","authenticated-orcid":false,"given":"Ana B. N.","family":"Moreira","sequence":"additional","affiliation":[{"name":"Center for Sciences of Imperatriz, Federal University of Maranh\u00e3o\u2014UFMA, Imperatriz 65900-410, MA, Brazil"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7233-0776","authenticated-orcid":false,"given":"Luzeli M.","family":"da Silva","sequence":"additional","affiliation":[{"name":"Center for Sciences of Imperatriz, Federal University of Maranh\u00e3o\u2014UFMA, Imperatriz 65900-410, MA, Brazil"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9247-6780","authenticated-orcid":false,"given":"Alejandro P.","family":"Ayala","sequence":"additional","affiliation":[{"name":"Department of Physics, Federal University of Cear\u00e1\u2014UFC, Fortaleza 65455-900, CE, Brazil"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4810-0479","authenticated-orcid":false,"given":"Mateus R.","family":"Lage","sequence":"additional","affiliation":[{"name":"Center for Sciences of Imperatriz, Federal University of Maranh\u00e3o\u2014UFMA, Imperatriz 65900-410, MA, Brazil"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6499-4700","authenticated-orcid":false,"given":"Rossano","family":"Lang","sequence":"additional","affiliation":[{"name":"Institute of Science and Technology, Federal University of S\u00e3o Paulo\u2014UNIFESP, S\u00e3o Jos\u00e9 dos Campos 12231-280, SP, Brazil"}]},{"given":"Francisco F.","family":"de Sousa","sequence":"additional","affiliation":[{"name":"Institute of Exact and Natural Sciences, Federal University of Para\u2014UFPA, Bel\u00e9m 66075-110, PA, Brazil"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5205-8939","authenticated-orcid":false,"given":"Fernando","family":"Mendes","sequence":"additional","affiliation":[{"name":"Department Biomedical Laboratory Sciences, ESTEC-Coimbra Health School, Polytechnic Institute of Coimbra, 3046-854 Coimbra, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2248-5104","authenticated-orcid":false,"given":"Adenilson O.","family":"dos Santos","sequence":"additional","affiliation":[{"name":"Center for Sciences of Imperatriz, Federal University of Maranh\u00e3o\u2014UFMA, Imperatriz 65900-410, MA, Brazil"}]}],"member":"1968","published-online":{"date-parts":[[2025,7,6]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"101098","DOI":"10.1016\/j.rechem.2023.101098","article-title":"Nickel mixed ligand complexes against drug resistant bacteria: Synthesis, characterization, antibacterial activities and molecular docking studies","volume":"6","author":"Odisitse","year":"2023","journal-title":"Results Chem."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"1690","DOI":"10.1039\/b806408n","article-title":"1, 10-Phenanthrolines: Versatile building blocks for luminescent molecules, materials and metal complexes","volume":"38","author":"Accorsi","year":"2009","journal-title":"Chem. 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