Prediction of the Binding to the Nuclear Factor NF-Kappa-B by Constituents from Teucrium polium L. Essential Oil

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dc.authoridBAKCHICHE, boulanouar/0000-0002-3124-5153
dc.authoridElkiran, Omer/0000-0003-1933-4003
dc.authoridCastro de Barros, Renilson/0000-0002-6361-577X
dc.authoridMota, Vanessa/0009-0009-1980-6905
dc.contributor.authorde Barros, Renilson Castro
dc.contributor.authorda Costa, Renato Araujo
dc.contributor.authorGuenane, Nesrine
dc.contributor.authorBakchiche, Boulanouar
dc.contributor.authorBenaceur, Farouk
dc.contributor.authorElkiran, Omer
dc.contributor.authorFarias, Suelem Daniella Pinho
dc.date.accessioned2025-03-23T19:26:29Z
dc.date.available2025-03-23T19:26:29Z
dc.date.issued2025
dc.departmentSinop Üniversitesi
dc.description.abstractTeucrium polium 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 T. polium 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.
dc.identifier.doi10.3390/cimb47010048
dc.identifier.issn1467-3037
dc.identifier.issn1467-3045
dc.identifier.issue1
dc.identifier.pmid39852163
dc.identifier.scopus2-s2.0-85215964983
dc.identifier.scopusqualityQ3
dc.identifier.urihttps://doi.org/10.3390/cimb47010048
dc.identifier.urihttps://hdl.handle.net/11486/4701
dc.identifier.volume47
dc.identifier.wosWOS:001403723500001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherMdpi
dc.relation.ispartofCurrent Issues in Molecular Biology
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250323
dc.subjectfuclear factor NF-kappa-B
dc.subjectTeucrium polium L.
dc.subjectmonoterpenes
dc.subjectsesquiterpenes
dc.subjectverbenol
dc.subjectmyrtenal
dc.subjectmyrtenol
dc.titlePrediction of the Binding to the Nuclear Factor NF-Kappa-B by Constituents from Teucrium polium L. Essential Oil
dc.typeArticle

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