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<p>This study investigated the in vitro and in silico antihemolytic and antibacterial activities of <i>Teucrium capitatum</i> L. and <i>Thymus algeriensis</i> Boiss. &amp; Reut. ethanolic extracts (TCEE &amp; TAEE) and essential oils (TCEO &amp; 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%), <i>p</i>-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 (IC<sub>50</sub>:171.32 and 302.62 vs 315.95 and 542.55&#xa0;µg/mL). These activities were respectively equivalent to those of quercetin (183.72&#xa0;µg/mL) and ascorbic acid (290.70&#xa0;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&#xa0;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, <i>p</i>-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.</p>

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Phytochemical analysis, antihemolytic, antibacterial and ADMET properties of Teucrium capitatum L. and Thymus algeriensis Boiss. & Reut. secondary metabolites: in vitro and in silico study

  • 期刊论文

  • 发表日期：

    2025年11月1日

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  • Salah Bendjabeur

摘要

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.