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.