Isolation, Structure Elucidation and <i>in Vitro</i> Anticancer Activity of Phytochemical Constituents of <i>Goniothalamus wynaadensis</i> Bedd. and Identification of α‐Tubulin as a Putative Molecular Target by <i>in Silico</i> Study
Bibliographic record
Abstract
Abstract The phytochemical analysis of ethyl acetate and methanol extract of Goniothalamus wynaadensis Bedd. leaves led to an isolation of eight (1–8) known molecules, among them seven (2–8) isolated for the first time from this species, which includes (+)‐goniothalamin oxide (2), goniodiol‐7‐monoacetate (3), goniodiol‐8‐monoacetate (4), goniodiol (5), (+)‐8‐epi‐9‐deoxygoniopypyrone (6) etc. The phytochemical modification by acetylation of 3 and 4 gave goniodiol diacetate (9) with absolute configuration (6R, 7R, 8R) confirmed by single crystal X‐ray diffraction. Compounds 3–9 were cytotoxic against breast, ovarian, prostate and colon cancer cell lines with IC50<10 μM. Cell cycle analysis and Annexin‐V assay on MDA‐MB‐231 cell using goniodiol‐7‐monoacetate (3) exhibited apoptotic response as well as necrotic response and showed cell proliferation arrest at G2/M phase. An in silico target identification for these molecules was carried out with an α‐tubulin protein target by covalent docking. To gain an in‐depth understanding and identify the stability of these protein‐ligand complexes on thermodynamic energy levels, further assessment of the isolated molecules binding to the Cys‐316 of α‐tubulin was performed based on reaction energetic analysis via DFT studies which hinted the isolated molecules may be α‐tubulin inhibitors similar to Pironetin. Molecular dynamics reiterated the observations.
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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".