Phytochemical Profiling and Bioactivity Assessment of Teucrium capitatum L. Essential Oil and Extracts: Experimental and In Silico Insights

<b>Background:</b><i>Teucrium capitatum</i> L., a member of the Lamiaceae family, is widely used in traditional medicine for its therapeutic properties. This study aims to analyze the chemical composition of its essential oil and extracts, evaluate their antimicrobial and antioxidant activities, and investigate the interactions of their bioactive compounds with biological targets using in silico methods to better understand their mechanisms of action. <b>Methods:</b> Essential oil was extracted via hydrodistillation from leaves collected in Morocco, while phenolic compounds were obtained through Soxhlet and decoction extraction methods. Gas chromatography-mass spectrometry (GC-MS) was used for chemical profiling. Antimicrobial and antioxidant activities were assessed using standard methods, including DPPH, FRAP, and TAC assays. Molecular docking was conducted to explore interactions between major constituents and biological targets. <b>Results:</b> GC-MS analysis revealed significant bioactive components in the essential oil, such as β-pinene (24.5%), α-cadinol (17.02%), and shyobunol (12.13%). Extracts (hydro-ethanolic, hydro-methanolic, and aqueous via decoction) were rich in poliumoside (27.74%) and cirsimaritin (28.22%). The essential oil and extracts showed significant antimicrobial activity, particularly against <i>Staphylococcus aureus</i>, <i>Escherichia coli</i>, <i>Candida albicans,</i> and <i>Aspergillus niger</i>. Antioxidant assays confirmed strong activity. Molecular docking results supported strong interactions of major compounds with key biological targets. <b>Conclusions:</b> The high presence of phenolic and flavonoid compounds in <i>Teucrium capitatum</i> extracts contributes to their strong antimicrobial and antioxidant properties, supporting their potential for development as natural therapeutic agents.