Metabolomics and Cheminformatics Analysis of Antifungal Function of Plant Metabolites
Abstract
:1. Introduction
2. Results and Discussion
2.1. Selection of Metabolites and Cheminformatics Analysis of Their Molecular and Drug-Like Properties
2.2. Metabolite Activity
2.3. Protein Targets
Homology Modelling and Docking Analysis—Activity of Metabolites against Fungal Targets
2.4. Experimental Analysis
3. Materials and Methods
3.1. Metabolite Characterization
3.2. Protein Target Analysis
3.3. Sequence Comparison
3.4. Homology Modelling
3.5. Docking Analysis
3.6. Fusarium graminearum Dose-Response Growth Assays
4. Conclusions
Supplementary Materials
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Compound | IC50 (mM) |
---|---|
Tannic Acid | 0.58 |
trans-Ferulic Acid | 3.1 |
Naringenin | ~ 1 |
indole-3-carboxylic acid | > 10 |
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Cuperlovic-Culf, M.; Rajagopalan, N.; Tulpan, D.; Loewen, M.C. Metabolomics and Cheminformatics Analysis of Antifungal Function of Plant Metabolites. Metabolites 2016, 6, 31. https://doi.org/10.3390/metabo6040031
Cuperlovic-Culf M, Rajagopalan N, Tulpan D, Loewen MC. Metabolomics and Cheminformatics Analysis of Antifungal Function of Plant Metabolites. Metabolites. 2016; 6(4):31. https://doi.org/10.3390/metabo6040031
Chicago/Turabian StyleCuperlovic-Culf, Miroslava, NandhaKishore Rajagopalan, Dan Tulpan, and Michele C. Loewen. 2016. "Metabolomics and Cheminformatics Analysis of Antifungal Function of Plant Metabolites" Metabolites 6, no. 4: 31. https://doi.org/10.3390/metabo6040031