Preliminary Assessment of Cytotoxic Effects of <i>Murraya koenigii</i> Toluene Extracts on PA1 Cells via LC‐MS, In Vitro, and In Silico Approaches

Murraya koenigii (MK) is a medicinal plant known for its diverse phytochemical constituents and therapeutic properties. This study presents the first comprehensive analysis of MK leaf and stem whole extracts obtained using toluene, a non-polar solvent that enabled selective extraction of lipophilic phytochemicals. LC-MS profiling revealed 832 unique compounds including lipids, triterpenoids, flavonoids, alkaloids, and benzenoids. Despite lower yields of phenolics and antioxidants compared to methanolic extracts, qualitative and quantitative assays demonstrated distinct antioxidant, antimicrobial, and cytotoxic properties. The stem extract showed greater antioxidant activity in the DPPH assay, while only the leaf extract inhibited S. aureus and E. coli growth. Both extracts exhibited cytotoxic effects against PA1 ovarian cancer cells, with the leaf extract demonstrating higher potency (IC₅₀ = 52±1.25 µg/mL) and apoptosis induction. In silico ADMET screening of 832 compounds predicted 41 drug-like compounds with high GI absorption (≥95%), good bioavailability (≥0.55), moderate solubility, and no violations of Lipinski's Rule. Thirteen were predicted to be P-glycoprotein substrates, and a few showed weak inhibition of CYP2C9 and CYP3A4, indicating acceptable metabolic stability. Among these, five compounds, PPB-FMID (PubChem ID:24204170), ABM-PPM (PubChem ID:267684), Estrone (PubChem ID:5870), MFCD00019066 (PubChem ID:12553), and MPA-PPM (PubChem ID:319793), were predicted to exhibit strong binding affinities (-10.3 to -9.1 kcal/mol) towards TNFα, CDK4, and PRAP1 from a panel of 12 key targets involved in apoptosis and cell signalling. The study underscores the utility of toluene-based extraction in expanding MK's phytochemical landscape and supports its therapeutic promise in oncology and infectious disease contexts. As this study represents a preliminary evaluation, further mechanistic validation, compound isolation, and broad-spectrum screening are essential to confirm the bioactivity and pharmacological relevance of these leads.