Metabolite Profiling and Toxicity, Antioxidant, and Antitumor Evaluation of <i>Micromeria biflora</i> Aerial Parts Extract Combined with ADMET Prediction and Molecular Docking Analysis

Micromeria biflora is widely used traditionally for various disorders, such as wounds, nosebleeds, and sinusitis. The study was conducted to investigate the chemical and pharmacological properties of M. biflora aerial parts. Gas chromatography-mass spectrometry (GC-MS) analysis revealed the presence of 84 components in M. biflora total methanolic extract (MBTME). The toxicity study showed no morbidity and/or mortality at the tested concentrations. The estimated LD₅₀ value of MBTME was greater than 3 g/kg body weight. MBTME exhibited significant 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging activity and increased reducing power in the ferric reducing antioxidant power (FRAP) assay with the elevation in concentration. MBTME demonstrated significant anticancer efficacy against hepatocellular carcinoma (HepG-2), colon carcinoma (HCT-116), and intestinal carcinoma (Caco-2) cell lines with IC₅₀ values of 23.14 ± 2.92, 28.22 ± 3.07, and 18.70 ± 3.36 µg/mL, respectively. Histological examination revealed substantial morphological changes consistent with the observation associated with the apoptotic mechanism of action. The molecular docking study provided insights into the rational binding modes of the identified compounds with poly(ADP-ribose) polymerase-1 (PARP-1) and tyrosinase. In silico absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties predictions found that most of the identified compounds exhibited low toxic effects and good absorption and solubility properties.