Design, synthesis, and antidiabetic evaluation of novel 1,3-di(1,3,4-oxadiazol-2-yl)benzene derivatives as potent pancreatic α-amylase inhibitors: In vitro and in silico approaches
Bibliographic record
Abstract
The synthesis of a new family of 1,3-di(1,3,4-oxadiazol-2-yl)benzene derivatives is reported. Their structures were characterized using standard spectroscopic techniques such FT-IR, ¹H-NMR, ¹³C-NMR spectroscopies and mass spectrometry. The antidiabetic potential of these synthetic molecules was evaluated by determining their in vitro inhibitory activity against pancreaticα-amylase enzymes. In addition, in silico molecular docking and pharmacokinetic simulations were performed to examine the compounds binding interactions with the enzyme active site and to assess their ADMET properties. Compared the used positive control, the obtained results show that all 1,3-di(1,3,4-oxadiazol-2-yl)benzene derivatives demonstrated a good potency to inhibit the α-amylase enzyme, Especially, the 2,2'-(1,3-phenylebis(1,3,4-oxadiazole-5,2-diyl))dianiline (5d) with IC50 of 0.393 mg/mL. Furthermore, the experimental findings were supported by molecular dynamics, docking and ADMET studies. The obtained data emphasizes compound 5d as potential as safe and effective therapeutic agents targeting the pancreatic α-amylase enzyme.
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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) | 0.002 | 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".