Albumin binding and ligand-exchange processes of the Ru(<scp>iii</scp>) anticancer agent NAMI-A and its bis-DMSO analogue determined by ENDOR spectroscopy
Bibliographic record
Abstract
The ruthenium anticancer compound NAMI-A, imidazolium [trans-RuCl4(1H-imidazole)(DMSO-S)], is currently undergoing advanced clinical evaluation. As with other Ru(iii) chemotherapeutic candidates, interactions with human serum albumin (HSA) have been identified as a key component of the speciation of NAMI-A following intravenous administration. To characterize coordination to HSA, we have performed electron paramagnetic resonance (EPR) and electron nuclear double resonance (ENDOR) spectroscopic analysis of deuterium-labelled isotopologues of both NAMI-A and its bis-DMSO analogue, [(DMSO)2H][trans-RuCl4(DMSO-S)2] (Ru-bis-DMSO). Samples were prepared using phosphate buffered saline, in the presence of HSA, and with the individual amino acids histidine, cysteine, and alanine. Analysis of (1)H ENDOR spectra shows characteristic hyperfine interactions from DMSO, water, and imidazole ligands. Furthermore, coordination of imidazole ligands was confirmed from diagnostic (14)N ENDOR signals. Combined with the EPR data from the complexes following incubation in the presence of histidine, the ENDOR data demonstrate that both complexes bind to HSA via histidine imidazoles. Furthermore, the protein-bound species are shown to have water ligands and, in the case of Ru-bis-DMSO, one species has a remaining coordinated DMSO.
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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".