ArticleJournal of natural products2016
Biochemometrics for Natural Products Research: Comparison of Data Analysis Approaches and Application to Identification of Bioactive Compounds.
Article in Journal of natural products, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 85 papers.
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Who cites it
85 citing papers in PubMed.
- FERMO: A Dashboard for Biochemometric Prioritization of Molecular Features from Mass Spectral Data.ACS measurement science au · 2026Article
- Cultivar to chemotype: characterizing complex botanicals with mass spectrometry metabolomics.Natural product reports · 2026Review
- Mouse neuronal dendritic complexity and resilience to stress-induced depression in Drosophila melanogaster are enhanced by Withania somnifera alkaloids.Journal of ethnopharmacology · 2026Article
- Diversity of specialized metabolites in Phaeoacremonium species revealed by untargeted metabolomics and bioactivity assays.Scientific reports · 2026Article
- Article
- Bioactive compound identification without fractionation: an Ocimum spp. case study.Metabolomics : Official journal of the Metabolomic Society · 2025Article
- Biochemometric 2D NMR-Based Heterocovariance Analysis: A Targeted Approach for Identifying Bioactive Compounds in Complex Mixtures.Analytical chemistry · 2025Article
- Integrating biogravimetric analysis and machine learning for systematic studies of botanical materials: From bioactive constituent identification to production area prediction.Journal of pharmaceutical analysis · 2025Article
- The importance of verifying biological activity predictions in metabolomics studies of natural products: A case study on antimicrobial properties ofPhytochemistry letters · 2025Article
- Combining the Strengths of MS and NMR in Biochemometrics: A Case Study onJournal of natural products · 2025Article
- Application of predictive modeling tools for the identification of Ocimum spp. herbal products.Analytical and bioanalytical chemistry · 2025Article
- Natural products in the treatment of diabetic foot infection.European journal of medical research · 2025Review
- Untargeted metabolomics reveals quinic acid as the kiwifruit component that affects brain activity in mice.PloS one · 2025Article
- Multi-Omics Analysis in Mouse Primary Cortical Neurons Reveals Complex Positive and Negative Biological Interactions Between Constituent Compounds ofPharmaceuticals (Basel, Switzerland) · 2024Article
- Multi-omics analysis in mouse primary cortical neurons reveals complex positive and negative biological interactions between constituent compounds in Centella asiatica.bioRxiv : the preprint server for biology · 2024Article
- An O-methylflavone from Artemisia afra kills non-replicating hypoxic Mycobacterium tuberculosis.Journal of ethnopharmacology · 2024Article
- Identification of Bioactive Substances Derived from the Probiotic-Induced Bioconversion ofMicroorganisms · 2024Article
- Bioactivity-driven fungal metabologenomics identifies antiproliferative stemphone analogs and their biosynthetic gene cluster.Metabolomics : Official journal of the Metabolomic Society · 2024Article
- Unveiling biosynthetic potential of an Arctic marine-derived strain Aspergillus sydowii MNP-2.BMC genomics · 2024Article
- Implications of confounding from unmodeled interactions between explanatory variables when using latent variable regression models to make inferences.Journal of chemometrics · 2024Article
25 more citing papers are in PubMed but not listed here.
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7 authors.
Funding
Abstract
A central challenge of natural products research is assigning bioactive compounds from complex mixtures. The gold standard approach to address this challenge, bioassay-guided fractionation, is often biased toward abundant, rather than bioactive, mixture components. This study evaluated the combination of bioassay-guided fractionation with untargeted metabolite profiling to improve active component identification early in the fractionation process. Key to this methodology was statistical modeling of the integrated biological and chemical data sets (biochemometric analysis). Three data analysis approaches for biochemometric analysis were compared, namely, partial least-squares loading vectors, S-plots, and the selectivity ratio. Extracts from the endophytic fungi Alternaria sp. and Pyrenochaeta sp. with antimicrobial activity against Staphylococcus aureus served as test cases. Biochemometric analysis incorporating the selectivity ratio performed best in identifying bioactive ions from these extracts early in the fractionation process, yielding altersetin (3, MIC 0.23 μg/mL) and macrosphelide A (4, MIC 75 μg/mL) as antibacterial constituents from Alternaria sp. and Pyrenochaeta sp., respectively. This study demonstrates the potential of biochemometrics coupled with bioassay-guided fractionation to identify bioactive mixture components. A benefit of this approach is the ability to integrate multiple stages of fractionation and bioassay data into a single analysis.
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