Iboga‐Indole Alkaloids as Potential Plasmodial Inhibitors: Identification, Biosynthesis, and Molecular Docking Studies
Bibliographic record
Abstract
ABSTRACT A previously undescribed iboga‐indole alkaloid, voacamine A ( 1 ), and the known alkaloids, voacamine ( 2 ), voacorine ( 3 ), and voacangine ( 4 ) were isolated from the stem bark of Voacanga africana . The structures of the alkaloids were established by one‐ and two‐dimensional nuclear magnetic resonance analyses as well as by comparison with published data. The antiplasmodial activity of the alkaloids was assessed on a chloroquine‐sensitive 3D7 Plasmodium falciparum ( Pf3D7 ) strain, and the half‐maximal inhibitory concentration (IC 50 ) values were determined. Alkaloids 2 and 3 showed good in vitro antiplasmodial activity with IC 50 values of 5.734 ± 1.365 and 5.319 ± 2.206 µg/mL, respectively, at the concentration tested. A plausible biogenetic pathway of the bisindole alkaloids has been proposed. Protein‐ligand co‐folding was used to generate protein‐ligand complexes for the pfATP6 protein target and the isolated alkaloids. The stability of the modelled complexes was evaluated using molecular dynamics simulation. Scoring metrics of the generated complexes coupled to molecular mechanics generalized‐born solvation rescoring of the modelled ligand poses were employed to explain the antimalarial structure‐activity relationship for the investigated compounds. Alkaloids 2 and 3 can be considered as possible scaffolds for designing new antiplasmodial lead compounds.
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How this classification was reachedexpand
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 | 0.001 | 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 | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| 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 teacher head, 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".