Experimental and theoretical investigation on vibrational, electronic, and docking characteristics of 1-(3-nitro-phenyl)-5-phenyl-penta-2,4-dien-1-one (1NP5PP)
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Bibliographic record
Abstract
The 1-(3-nitro-phenyl)-5-phenyl-penta-2,4-dien-1-one (1NP5PP) molecule is subjected to detailed spectroscopic investigation by analyzing the spectra obtained by FT-IR and FT-Raman methods. The computational analysis were performed at DFT level using B3LYP/6-311++G(d, p) basis set. With the support of potential energy distribution the entire vibrational assignment was conducted. A frontier molecular orbital study reveals energy gap is small for the molecule. Molecular electrostatic potential surface shows that highest electronegative around oxygen atom in ethylenic bridge and electropositive region spreads through all the hydrogen atoms in the molecule. Natural bond orbital, nonlinear optical analysis, and Fukui function studies were conducted for the present molecule. The electron distribution and reactive site on the surface of the molecule were analyzed using electron localization function and localized orbital locator analysis. In molecular docking studies the interaction observed between MPRO and the 1NP5PP ligand shows the good degree of inhibition. The above mentioned analogy reflects that 1NP5PP has adequate biological properties.
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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 | 0.001 |
| 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 it