MOLECULAR DOCKING ANALYSIS OF Azadirachta indica CONSTITUENTS AS INHIBITORS OF AFLATOXIN POLYKETIDE SYNTHASE (APKS)
Why this work is in the frame
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Bibliographic record
Abstract
In the present study, 18 selected Azadirachta indica constituents, which includes azadiractin, azadiron, epicatechin, epoxyazadiradione, gallic acid, gedunin, isomargolonone, kaempferol, mahmoodin, margolone, margolonone, myristinin A, nimbolide, nimocinolide, quercetin, quercitrin, rutin and sugiol were assessed on the docking behaviour of Aflatoxin polyketide synthase (APKS) by utilizing PatchDock method. Furthermore, Molecular physico-chemical, Bioactivity scores and Absorption, Distribution, Metabolism and Excretion (ADME) analyses were also carried out using Molinspiration and Swiss ADME respectively. The molecular Physico-chemical analysis predicted that rutin has shown three violations for Lipinski's rule of five. And whereas, ADME analysis also showed to have high gastro-intestinal (GI) absorption effect for all the ligands (except for azadiractin, quercetin, quercitin and rutin). The docking studies revealed that myristinin A showed the best binding energy (-350.92 kcal/mol) for the target enzyme Aflatoxin polyketide synthase (APKS). Thus the present findings provide new insights in understanding 18 Azadirachta indica constituents as a possible inhibitor against PKS.
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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) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| 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 it