Antitumor neodymium(III) complex with 1,10-phenanthroline and nitrate ligands: A comprehensive experimental-theoretical study, in silico pharmacokinetic and cytotoxic properties
Bibliographic record
Abstract
Here we report the crystallization of the tris(nitrate-O,O')-bis(1,10-phenanthroline-N,N')-neodymium(III) complex by the slow solvent evaporation method. Structural, electronic, thermal, and vibrational properties have been explored and discussed. Additionally, all vibrational modes were carefully assigned, and geometric parameters and chemical reactivity indices were obtained from the results of density functional theory (DFT) calculations including solvation effects in dimethylformamide and water, as well as in vacuum. Moreover, a computational study using Hirshfeld surfaces identified and quantified the intermolecular interactions that stabilize the crystal lattice. X-ray powder diffraction results showed that the system has monoclinic symmetry with C2/c-space group and four monomers per unit cell (Z = 4). The thermoanalytical measurements revealed that the material has high thermal stability (≈ 300°C) and the experimental Raman and FT-IR spectroscopic data showed good correlation with the spectra calculated via DFT, where it was confirmed the influence of the solvents on the structure of the complex. Finally, cell viability assays showed that the neodymium(III) complex has cytotoxic activity and selectivity against MCF-7 (breast) and SiHa (cervical) cancer cells, with a potent biological effect. Complementary, a computational study of the pharmacokinetic profile was performed to support the experimental biological data via absorption, distribution, metabolism and elimination (ADME), and druglikeness.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".