Synthesis, spectral characterization and molecular docking studies of some thiocarbohydrazide-based Schiff bases with pyrazole moiety as potential anti-inflammatory agents
Bibliographic record
Abstract
A new series of Schiff bases derived from pyrazole-thiocarbohydrazide, namely (4a-d), were well-synthesized. The synthesis is carried out using monothiocarbohydrazone derivative (3), which was prepared via coupling of 5-chloro-pyrazole-4-carbaldehyde (1) with thiocarbohydrazide (2) in absolute ethanol that contains a catalytic quantity of acetic acid. The structures of newly synthesized compounds were fully clarified by various spectroscopic analyses (FT-IR, 1H-NMR, 13C-NMR, and mass spectra) and elemental analysis. Also, the molecular docking was performed to investigate the binding interactions of the synthesized compounds (1, 3 and 4a-d) with COX-2 active site. The results revealed that most of them have robust hydrogen bonding networks and favorable binding energies compared to compound (4b). Understanding the anti-inflammatory behavior through understanding the specific interactions of these compounds with COX-2 will aid in the design and development of more effective inhibitors for therapeutic applications.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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".