In Silico Repositioning of Cannabigerol as a Novel Inhibitor of the Enoyl Acyl Carrier Protein (ACP) Reductase (InhA)
Abstract
:1. Introduction
2. Results and Discussion
3. Materials and Methods
3.1. Ligand-Based Virtual Screening on the DrugBank Database
3.2. Structure-Based Virtual Screening on Enoyl Acyl Carrier Protein (ACP) Reductase
3.3. In Vitro Testing of the Compounds on the InhA Enzyme
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Sample Availability: Samples of the compounds are not available. |
Compound | % Inhibition at 50 µM | IC50 (µM) a |
---|---|---|
CBG | 78 | 5.2 ± 0.1 |
CBC | 31 | b nd |
Triclosan (TCL) | 100 (56% at 0.3 µM) |
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Pinzi, L.; Lherbet, C.; Baltas, M.; Pellati, F.; Rastelli, G. In Silico Repositioning of Cannabigerol as a Novel Inhibitor of the Enoyl Acyl Carrier Protein (ACP) Reductase (InhA). Molecules 2019, 24, 2567. https://doi.org/10.3390/molecules24142567
Pinzi L, Lherbet C, Baltas M, Pellati F, Rastelli G. In Silico Repositioning of Cannabigerol as a Novel Inhibitor of the Enoyl Acyl Carrier Protein (ACP) Reductase (InhA). Molecules. 2019; 24(14):2567. https://doi.org/10.3390/molecules24142567
Chicago/Turabian StylePinzi, Luca, Christian Lherbet, Michel Baltas, Federica Pellati, and Giulio Rastelli. 2019. "In Silico Repositioning of Cannabigerol as a Novel Inhibitor of the Enoyl Acyl Carrier Protein (ACP) Reductase (InhA)" Molecules 24, no. 14: 2567. https://doi.org/10.3390/molecules24142567