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The compounds were characterized by Thermal Gravimetric Analysis (TGA), elemental analysis, ultraviolet\u2013visible spectroscopy (UV\u2013Vis), Fourier-transform infrared spectroscopy (FTIR), and proton nuclear magnetic resonance (1H NMR), indicating a 2:1 metal-to-ligand ratio with ampicillin, and likely, a coordination through carbonyl, carboxylic and \u03b2-lactam groups, with the general formula [Ln2(L)(Cl)5(H2O)x] (Ln = La(III), Eu (III), Gd (III), and x = 2 for La(III), 5 for Eu(III) and Gd(III), L-ampicillin anion). Antimicrobial studies showed activity against ampicillin-resistant Staphylococcus aureus (MIC = 15.6 \u00b5g\u00b7mL\u22121) but no activity against Escherichia coli. In cytotoxicity studies, all complexes inhibited B16-F10 (murine melanoma) proliferation, with GI50 values around 140 \u00b5g\u00b7mL\u22121. Against U251 (glioma) cell line, only [Eu2(L)(Cl)5(H2O)5] exhibited cytotoxicity activity, GI50 = 104 \u00b5g\u00b7mL\u22121, and notably, [Eu2(L)(Cl)5(H2O)5] was active against MCF7 (breast carcinoma) with a GI50 = 8.1 \u00b5g\u00b7mL\u22121. However, all complexes exhibited high cytotoxicity in NIH-3T3 cells (GI50 = 0.030\u20132.90 \u00b5g\u00b7mL\u22121), indicating limited selectivity between normal and cancer cells. Nevertheless, except for the La complex, most compounds were less cytotoxic than doxorubicin, highlighting the need for further optimization to improve selectivity.<\/jats:p>","DOI":"10.3390\/molecules31091465","type":"journal-article","created":{"date-parts":[[2026,4,28]],"date-time":"2026-04-28T15:09:33Z","timestamp":1777388973000},"page":"1465","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Synthesis, Spectroscopy Characterization and Biological Evaluation of La(III), Eu(III) and Gd(III) Complexes with Ampicillin: In Vitro Antimicrobial, Cytotoxic and Antiproliferative Activities and Theoretical Frameworks"],"prefix":"10.3390","volume":"31","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-5073-4632","authenticated-orcid":false,"given":"Diego","family":"Boldo","sequence":"first","affiliation":[{"name":"Chemistry Institute, Federal University of Mato Grosso do Sul, Campo Grande 79079-900, MS, 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Silva","family":"Oliveira","sequence":"additional","affiliation":[{"name":"Chemistry Institute, Federal University of Mato Grosso do Sul, Campo Grande 79079-900, MS, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0233-3047","authenticated-orcid":false,"given":"Danielle","family":"Bogo","sequence":"additional","affiliation":[{"name":"Faculty of Pharmacy, Food and Nutrition, Federal University of Mato Grosso do Sul, Campo Grande 79079-900, MS, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0797-6669","authenticated-orcid":false,"given":"Ana Camila","family":"Micheletti","sequence":"additional","affiliation":[{"name":"Chemistry Institute, Federal University of Mato Grosso do Sul, Campo Grande 79079-900, MS, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0335-8898","authenticated-orcid":false,"given":"Adriana 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