Cucurbit[7]uril host–guest complexes of the histamine H2-receptor antagonist ranitidine
Why this work is in the frame
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Bibliographic record
Abstract
The macrocyclic host cucurbit[7]uril forms very stable complexes with the diprotonated (K(CB[7])(1) = 1.8 x 10(8) dm(3) mol(-1)), monoprotonated (K(CB[7])(2) = 1.0 x 10(7) dm(3) mol(-1)), and neutral (K(CB[7])(3) = 1.2 x 10(3) dm(3) mol(-1)) forms of the histamine H(2)-receptor antagonist ranitidine in aqueous solution. The complexation behaviour was investigated using (1)H NMR and UV-visible spectroscopy as a function of pH and the pK(a) values of the guest were observed to increase (DeltapK(a1) = 1.5 and DeltapK(a2) = 1.6) upon host-guest complex formation. The energy-minimized structures of the host-guest complexes with the cationic guests were determined and provide agreement with the NMR results indicating the location of the CB[7] over the central portion of the guest. The inclusion of the monoprotonated form of ranitidine slows the normally rapid (E)-(Z) exchange process and generates a preference for the (Z) isomer. The formation of the CB[7] host-guest complex greatly increases the thermal stability of ranitidine in acidic aqueous solution at 50 degrees C, but has no effect on its photochemical reactivity.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.007 | 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 it