Biochemical, Toxicological, and In Silico Aspects of Holm Oak ( <i>Quercus baloot</i> Griff.): A Rich Source of Natural Bioactive Compounds

Species within the Quercus genus hold significant therapeutic value and have been used in traditional medicine for centuries. This study aimed to identify, analyze, and evaluate the phytochemicals from Quercus baloot Griff. leaves using n-hexane (Q₁) and ethanol (Q₂) extracts against the Huh7 liver cancer cell line and bacterial strains Escherichia coli and Staphylococcus aureus. The chemical compositions of Q₁ and Q₂ were assessed through Fourier transform infrared spectroscopy and gas chromatography-mass spectrometry. Molecular docking, density functional theory, and absorption, distribution, metabolism, excretion, and toxicity (ADMET) studies were conducted using PyRx virtual screening, Gaussian, SwissADME, StopTox, and Protox. Spectroscopic analysis identified nine key phytochemicals: phloroglucinol, proline betaine, coniine, conhydrine, methyl acetate, 2-acetyl-1-pyrroline, oleuropein aglycone, daidzein, and apigenin. In silico studies suggested that oleuropein aglycone, daidzein, and apigenin could serve as future inhibitors. Molecular docking revealed their strong binding interactions with epidermal growth factor receptor (EGFR) tyrosine kinase (PDB-1M17). Antibacterial assays showed that Q₂ had greater inhibitory effects on E. coli (19 mm) and S. aureus (20 mm). Q₂ also exhibited higher % inhibition (70.94 ± 5.64) against Huh7 cells than Q₁ (48.82 ± 4.53). These findings suggest that Q. baloot phytochemicals could be potential liver cancer modulators.