Synthesis of 1,3,4-oxadiazole derivatives via transition metal catalyzed cross-coupling and their biological evaluation as selective inhibitors of Ecto-nucleoside triphosphate diphosphohydrolase (NTPDase)-2, -3 and -8 inhibitors
Bibliographic record
Abstract
Oxadiazole-based drugs, such as raltegravir, zibotentan, furamizole, and nesapidil exhibit the potential to act as neuraminidase inhibitors, ecto-nucleoside triphosphate diphosphohydrolase inhibitors, urease inhibitors, liver X receptor agonists, M4 receptor agonists, orexin type-2 receptor agonists, SSTR5 antagonists, and S1P1 receptor modulators. In the present study, Suzuki, Heck, Sonogashira, and Goldberg cross-coupling were employed to synthesize 1,3,4-oxadiazole derivatives from iodophenyloxadiazole and various coupling partners. The ecto-nucleotidases have been associated with various health disorders such as cancer, chronic renal failure, diabetes, hypertension, and hypercholesterolemia. The ability of the synthesized oxadiazole-based compounds to minimize the enzyme activity was examined against h -NTPDase2, h NTPDase3, and h -NTPDase8 at 100 μM concentrations. As a result, compound 3f was identified as the most potent inhibitor of h -NTPDase2, which presented the IC 50 of 0.25 ± 0.21 µM. Compound 3d exhibited a significant inhibition of h -NTPDase3 (IC50 = 1.27 ± 0.08 µM) whereas, the compound 4c was the most active and selective inhibitor of the isozyme h -NTPDase8 (IC50 = 0.18 ± 0.01 µM). Molecular docking studies of the most potent and selective inhibitors validated the in vitro findings, providing insights into their binding interactions.
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How this classification was reachedexpand
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) | 0.000 | 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) | 0.000 | 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 teacher head, 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".