Computational Docking studies of Phenyl Acetic Acid Derivatives with Biological Targets, DNA, Protein and Enzyme
Bibliographic record
Abstract
Phenyl acetic acid (PAA) is a well-known biomolecule used in antibiotics and drugs. To elucidate the binding modes of PAA and its derivatives with DNA, Pim kinase protein, and urease enzymes, molecular docking studies were conducted. The results revealed that PAA and its derivatives intercalate with DNA, disrupting its structure and potentially affecting replication, transcription, and repair processes. The 3-chloro-PAA showed the highest docking score (-7.809) and significant polar interactions with DNA residues. For Pim kinase, the compounds exhibited polar interactions with key residues, with 2-propyl PAA demonstrating notable inhibitory effects. Similarly, PAA derivatives interacted effectively with urease enzymes, with the 4-propyl-PAA showing a strong docking score (-8.5250). Overall, the meta-substituted PAAs exhibited superior binding interactions compared to ortho and para-substituted derivatives, suggesting their potential as effective inhibitors for these biological targets.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.002 | 0.002 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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".