Synthesis, DFT investigation, antioxidant, molecular docking and ADME-T properties of N′-(1-benzylpiperidin-4-ylidene) furan-2-carbohydrazide derivatives against SARS-CoV-2 spike proteins
Bibliographic record
Abstract
A novel synthetic reaction was used to produce a piperidine derivative, specifically N′-(1-benzylpiperidin-4-ylidene)furan-2-carbohydrazide (BPFC). The structure of the synthesised compound was confirmed through FT-IR, 1H-NMR and 13C-NMR spectral analysis. DFT calculations were performed to optimise structural parameters and investigate Natural Bond Orbital (NBO) analysis, Frontier Molecular Orbitals (FMOs), Molecular Electrostatic Potentials, Mulliken Charge Analysis, and Non-linear Optical properties. The predicted chemical shift values align well with the expected results. The antioxidant properties of the newly synthesised compound were assessed using DPPH, ABTS, and H2O2 radical scavenging assays. Molecular docking studies were also carried out to explore the binding mechanism of the compound with COVID-19-related proteins, particularly 6WCF and 6LU7. Additionally, the synthesised compound was assessed for drug-likeness and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties, revealing favourable pharmacokinetic profiles without any signs of toxicity.
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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) | 0.001 | 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".