Investigating the Chemical–Biological Link in <i>Ziziphora galinae</i> Extracts for the Discovery of Novel Raw Materials via <i>In Silico</i> and In Vitro Assays

This study examined the impact of the extraction methods (70% ethanolic extraction, infusion) on the overall biological profile and concentration of phenolic compounds of <i>Ziziphora galinae (ZG)</i>. Infusion yielded significantly higher phenolics and flavonoids (75.73 ± 0.22 mg GAE/g and 8.87 ± 0.36 mg RE/g) than the ethanol extract (10.44 ± 0.1 and 2.44 ± 0.17, respectively). Nineteen key bioactive compounds, including caffeoylquinic acids, rutin, and p-coumaric acid, were identified. Both extracts exhibited strong antibacterial and moderate antifungal activity, but no notable cytotoxicity (IC50 > 400 μg/mL). Furthermore, <i>in silico</i> analyses involving molecular docking, molecular dynamics (MD) simulations, and MM-PBSA free energy calculations revealed that the phytochemicals identified from ZG exhibited strong binding affinities and high structural stability against key human metabolic enzymes and essential bacterial proteins involved in cell wall biosynthesis and DNA replication. Based on these results, the varying effects produced by the two extracts of endemic ZG may be attributed to the presence of distinct compounds, making them a valuable source of bioactive compounds to benefit human health.