Version 1
: Received: 7 November 2024 / Approved: 8 November 2024 / Online: 8 November 2024 (07:28:20 CET)
How to cite:
de Barros, R. C.; da Costa, R. A.; Guenane, N.; Bakchiche, B.; Benaceur, F.; Elkiran, Ö.; Farias, S. D. P.; Mota, V. R. S.; Dolabela, M. F. Prediction of the Binding to Nuclear Factor NF-Kappa-B of Constituents from Teucrium polium L. Essential Oil. Preprints2024, 2024110589. https://doi.org/10.20944/preprints202411.0589.v1
de Barros, R. C.; da Costa, R. A.; Guenane, N.; Bakchiche, B.; Benaceur, F.; Elkiran, Ö.; Farias, S. D. P.; Mota, V. R. S.; Dolabela, M. F. Prediction of the Binding to Nuclear Factor NF-Kappa-B of Constituents from Teucrium polium L. Essential Oil. Preprints 2024, 2024110589. https://doi.org/10.20944/preprints202411.0589.v1
de Barros, R. C.; da Costa, R. A.; Guenane, N.; Bakchiche, B.; Benaceur, F.; Elkiran, Ö.; Farias, S. D. P.; Mota, V. R. S.; Dolabela, M. F. Prediction of the Binding to Nuclear Factor NF-Kappa-B of Constituents from Teucrium polium L. Essential Oil. Preprints2024, 2024110589. https://doi.org/10.20944/preprints202411.0589.v1
APA Style
de Barros, R. C., da Costa, R. A., Guenane, N., Bakchiche, B., Benaceur, F., Elkiran, Ö., Farias, S. D. P., Mota, V. R. S., & Dolabela, M. F. (2024). Prediction of the Binding to Nuclear Factor NF-Kappa-B of Constituents from <em>Teucrium polium</em> L. Essential Oil. Preprints. https://doi.org/10.20944/preprints202411.0589.v1
Chicago/Turabian Style
de Barros, R. C., Vanessa Regina Silva Mota and Maria Fâni Dolabela. 2024 "Prediction of the Binding to Nuclear Factor NF-Kappa-B of Constituents from <em>Teucrium polium</em> L. Essential Oil" Preprints. https://doi.org/10.20944/preprints202411.0589.v1
Abstract
Teucrium polium L. is a plant with various claims of ethnobotanical use, primarily for in-flammatory diseases. Chemical studies have already isolated different types of terpenes from the species, and studies have established the pharmacological potential. The present study evaluated the components of T. polium essential oil cultivated in Algerian Saharan Atlas. GC-MS identified the major components as Fenchone (31.25%), 3-Carene (15.77%), cis-Limonene oxide (9.77%), and Myrcene (9.15%). In the in silico prediction, molecules with more than 1% abundance were selected. Regarding Lipinski’s rule, all molecules fol-lowed the rule. All molecules were found to be toxic in at least one model, with some mol-ecules being non-genotoxic (6, 8, 10, 11, 12, 13), others being non-mutagenic (5, 7, 9, 14). Three molecules were selected that showed the best results in pharmacokinetic and toxici-ty studies: the molecules that did not present carcinogenic potential (7 - Myrtenal; 9 - Myr-tenol; 14 – Verbenol). The molecular target was established and it seems that all three bind to the Nuclear Factor NF-kappa-B. Based on the docking and molecular dynamics results. These molecules have potential as anti-inflammatory agents, with further in vitro and in vivo studies needed to evaluate their activities and toxicity.
Chemistry and Materials Science, Theoretical Chemistry
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