Prediction of the Binding to the Nuclear Factor NF-Kappa-B by Constituents from <i>Teucrium polium</i> L. Essential Oil
<i>Teucrium polium</i> L. is a plant with various claims of ethnobotanical use, primarily for inflammatory diseases. Chemical studies have already isolated different types of terpenes from the species, and studies have established its pharmacological potential. The present study evaluate...
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2025-01-01
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| author | Renilson Castro de Barros Renato Araújo da Costa Nesrine Guenane Boulanouar Bakchiche Farouk Benaceur Omer Elkiran Suelem Daniella Pinho Farias Vanessa Regina Silva Mota Maria Fani Dolabela |
| author_facet | Renilson Castro de Barros Renato Araújo da Costa Nesrine Guenane Boulanouar Bakchiche Farouk Benaceur Omer Elkiran Suelem Daniella Pinho Farias Vanessa Regina Silva Mota Maria Fani Dolabela |
| author_sort | Renilson Castro de Barros |
| collection | DOAJ |
| description | <i>Teucrium polium</i> L. is a plant with various claims of ethnobotanical use, primarily for inflammatory diseases. Chemical studies have already isolated different types of terpenes from the species, and studies have established its pharmacological potential. The present study evaluates the components of <i>T. polium</i> essential oil cultivated in the 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 followed the rule. All molecules were found to be toxic in at least one model, with some molecules being non-genotoxic (6, 8, 10, 11, 12, 13) and others being non-mutagenic (5, 7, 9, 14). Three molecules were selected that showed the best results in pharmacokinetic and toxicity studies: the molecules that did not present carcinogenic potential (7—myrtenal; 9—myrtenol; 14—verbenol). The molecular target was established, and it seems that all three bound to the nuclear factor NF-kappa-B. Based on the docking and molecular dynamics results, these molecules have potential as anti-inflammatory and antitumor therapies, with further in vitro and in vivo studies needed to evaluate their activity and toxicity. |
| format | Article |
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| language | English |
| publishDate | 2025-01-01 |
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| series | Current Issues in Molecular Biology |
| spelling | doaj-art-b482626428e3423f8605ab43b0882f4b2025-01-24T13:27:32ZengMDPI AGCurrent Issues in Molecular Biology1467-30371467-30452025-01-014714810.3390/cimb47010048Prediction of the Binding to the Nuclear Factor NF-Kappa-B by Constituents from <i>Teucrium polium</i> L. Essential OilRenilson Castro de Barros0Renato Araújo da Costa1Nesrine Guenane2Boulanouar Bakchiche3Farouk Benaceur4Omer Elkiran5Suelem Daniella Pinho Farias6Vanessa Regina Silva Mota7Maria Fani Dolabela8Pharmaceutical Sciences Postgraduate Program, Federal University of Pará, Belém 66075-110, PA, BrazilFederal Institute of Education Sciences of the State of Pará, Campus Abaetetuba, Abaetetuba 68440-000, PA, BrazilLaboratory of Biological and Agricultural Sciences (LBAS), Amar Telidji University, Laghouat 03000, AlgeriaLaboratory of Biological and Agricultural Sciences (LBAS), Amar Telidji University, Laghouat 03000, AlgeriaLaboratory of Biological and Agricultural Sciences (LBAS), Amar Telidji University, Laghouat 03000, AlgeriaDepartment of Environmental Health, Vocational School of Health Services, Sinop University, 57000 Sinop, TurkeyFederal of Pharmacy, Federal University of Pará, Belém 66075-110, PA, BrazilFederal of Pharmacy, Federal University of Pará, Belém 66075-110, PA, BrazilPharmaceutical Sciences Postgraduate Program, Federal University of Pará, Belém 66075-110, PA, Brazil<i>Teucrium polium</i> L. is a plant with various claims of ethnobotanical use, primarily for inflammatory diseases. Chemical studies have already isolated different types of terpenes from the species, and studies have established its pharmacological potential. The present study evaluates the components of <i>T. polium</i> essential oil cultivated in the 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 followed the rule. All molecules were found to be toxic in at least one model, with some molecules being non-genotoxic (6, 8, 10, 11, 12, 13) and others being non-mutagenic (5, 7, 9, 14). Three molecules were selected that showed the best results in pharmacokinetic and toxicity studies: the molecules that did not present carcinogenic potential (7—myrtenal; 9—myrtenol; 14—verbenol). The molecular target was established, and it seems that all three bound to the nuclear factor NF-kappa-B. Based on the docking and molecular dynamics results, these molecules have potential as anti-inflammatory and antitumor therapies, with further in vitro and in vivo studies needed to evaluate their activity and toxicity.https://www.mdpi.com/1467-3045/47/1/48fuclear factor NF-kappa-B<i>Teucrium polium</i> L.monoterpenessesquiterpenesverbenolmyrtenal |
| spellingShingle | Renilson Castro de Barros Renato Araújo da Costa Nesrine Guenane Boulanouar Bakchiche Farouk Benaceur Omer Elkiran Suelem Daniella Pinho Farias Vanessa Regina Silva Mota Maria Fani Dolabela Prediction of the Binding to the Nuclear Factor NF-Kappa-B by Constituents from <i>Teucrium polium</i> L. Essential Oil Current Issues in Molecular Biology fuclear factor NF-kappa-B <i>Teucrium polium</i> L. monoterpenes sesquiterpenes verbenol myrtenal |
| title | Prediction of the Binding to the Nuclear Factor NF-Kappa-B by Constituents from <i>Teucrium polium</i> L. Essential Oil |
| title_full | Prediction of the Binding to the Nuclear Factor NF-Kappa-B by Constituents from <i>Teucrium polium</i> L. Essential Oil |
| title_fullStr | Prediction of the Binding to the Nuclear Factor NF-Kappa-B by Constituents from <i>Teucrium polium</i> L. Essential Oil |
| title_full_unstemmed | Prediction of the Binding to the Nuclear Factor NF-Kappa-B by Constituents from <i>Teucrium polium</i> L. Essential Oil |
| title_short | Prediction of the Binding to the Nuclear Factor NF-Kappa-B by Constituents from <i>Teucrium polium</i> L. Essential Oil |
| title_sort | prediction of the binding to the nuclear factor nf kappa b by constituents from i teucrium polium i l essential oil |
| topic | fuclear factor NF-kappa-B <i>Teucrium polium</i> L. monoterpenes sesquiterpenes verbenol myrtenal |
| url | https://www.mdpi.com/1467-3045/47/1/48 |
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