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Keywords: Antihemolytic activity, Antibacterial activity, Molecular docking, ADMET, Secondary metabolite
This study investigated the in vitro and in silico antihemolytic and antibacterial activities of Teucrium capitatum L. and Thymus algeriensis Boiss. & Reut. ethanolic extracts (TCEE & TAEE) and essential oils (TCEO & TAEO). GC–MS analysis revealed germacrene D (28.1%), β-pinene (12.6%) and bicyclogermacrene (10.9%) as the TCEO main components, while carvacrol (44.1%), p-cymene (19.6%) and γ-terpinene (14.9%) are for TAEO. 4-hydroxycinnamic and rosmarinic acids were respectively identified by HPLC–DAD-UV as TCEE and TAEE predominant compounds. The results showed significant activities of TAEE against AAPH- and H₂O₂-induced hemolysis higher than that of TCEE (IC50:171.32 and 302.62 vs 315.95 and 542.55 µg/mL). These activities were respectively equivalent to those of quercetin (183.72 µg/mL) and ascorbic acid (290.70 µg/mL). The antibacterial activity results demonstrated excellent efficacy of both EOs against Gram-positive, but a good activity against Gram-negative only for TAEO. EEs were inactive against all bacteria. Molecular docking predicted high binding affinities with DNA-gyrase and tyrosyl-tRNA-synthetase (− 4.69 to − 7.96 kcal/mol). Moreover, ADMET studies (absorption, distribution, metabolism, elimination, and toxicity) showed good pharmacokinetic properties with no inhibition of cytochromes P450 except for CYP1A2 by carvacrol, p-cymene, and bicyclogermacrene. Furthermore, no mutagenicity or organ toxicity was predicted. However, carvacrol may have hepatotoxic properties. Thus, these plants may serve as a valuable source for pharmaceutical applications.
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Department of Nature and Life Sciences, Faculty of Sciences, University of Algiers 1 Benyoucef Benkhedda, Algiers, Algeria