Synthesis, molecular docking, and in silico ADME studies of dihydropyrimidine derivatives using tetrabutylphosphonium methanesulphonate ionic liquid as a catalyst under solvent-free conditions
Bibliographic record
Abstract
This paper describes the synthesis and characterization of tetrabutylphosphonium methanesulphonate ionic liquid and its use for the first time as a catalyst in a multicomponent reaction for one-pot synthesis of dihydropyrimidine derivatives from various aromatic aldehydes, methyl or ethyl acetoacetate, and urea or thio-urea under solvent-free conditions at 120 °C. About 21 different dihydropyrimidine derivatives have been synthesized in excellent yields. The advantages of this method are the following: solvent-free conditions, a small amount of catalyst required, shorter reaction time, easy workup procedure, and no hazardous organic solvents or toxic catalysts. This catalyst was easily prepared and showed an excellent level of reusability. The molecular docking study was performed to evaluate interactions between the active compounds with Leishmania pteridine reductase 1 (PTR1). Using theoretical evaluation, ADME properties in silico were investigated for their oral bioavailability to predict the safer efficacy of the synthesized compounds.
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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) | 0.001 | 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".