ArticleMolecules (Basel, Switzerland)2024
Computational Predictive and Electrochemical Detection of Metabolites (CP-EDM) of Piperine.
Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- The double-edged sword of nutraceuticals: comprehensive review of protective agents and their hidden risks.Frontiers in nutrition · 2025Review
- Electrochemical Synthesis of theMolecules (Basel, Switzerland) · 2024Article
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4 authors.
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Abstract
In this article, we introduce a proof-of-concept strategy, Computational Predictive and Electrochemical Detection of Metabolites (CP-EDM), to expedite the discovery of drug metabolites. The use of a bioactive natural product, piperine, that has a well-curated metabolite profile but an unpredictable computational metabolism (Biotransformer v3.0) was selected. We developed an electrochemical reaction to oxidize piperine into a range of metabolites, which were detected by LC-MS. A series of chemically plausible metabolites were predicted based on ion fragmentation patterns. These metabolites were docked into the active site of CYP3A4 using Autodock4.2. From the clustered low-energy profile of piperine in the active site, it can be inferred that the most likely metabolic position of piperine (based on intermolecular distances to the Fe-oxo active site) is the benzo[
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