IDENTIFICATION OF COMPOUNDS USINGToddalia asiatica ANALYTICAL METHODS WITH MOLECULAR DOCKING INSIGHTS INTO PI3KA AND EGFR
Toddalia asiatica, a medicinally important member of the Rutaceae family, was explored for its bioactivecompounds and therapeutic potentials utilising solvent extraction, spectroscopic, chromatographic, andcomputational (docking) approaches. The plant root extracts were prepared with different solvents: methanol, ethanol, water, and ethyl acetate. The methanol extract showed the highest yield, the highest recovery andthebroadest range of phytoconstituents. Preliminary screening confirmed that the flavonoids, phenols, carbohydrates, tannins, alkaloids, steroids, terpenoids, and glycosides patterns were present. Quantitative estimation revealed higher levels of flavonoids and alkaloids (up to 2.3 mg/g), while tannins and phenols were detected in lower amounts (0.3–0.5 and 0.2–0.43 mg/g, respectively). FTIR (Fourier Transform Infrared spectroscopy) analysis indicated that OH, C=O, and aromatic groups, confirming structural diversity. In High-Performance Liquid Chromatography (HPLC) profiling, five distinct peaks were recorded within a retention time (RT) range of 3-16 min, reflecting the presenceof multiple phenolic and coumarin derivatives. In GC-MS (Gas Chromatography-Mass Spectrometry) assessment identified 27 compounds, dominated by 1-anilinosoquinoline (23.95%), pyrrolidine (18.92%), pimpinellin (20.18%), and 2-phenyl-6-vinylindolizine (15.63%), along with fatty acids such as hexadecanoic and octadecadienoic acids, many of which are known for antimicrobial, anti-inflammatory, antioxidant, and anticancer activities. Molecular docking showed that pimpinellin exhibited stronger binding interaction with PI3Kα (–6.71 kcal/mol) and EGFR(–5.73 kcal/mol) compared to quinoline (–5.54 and –4.64 kcal/mol), stabilised through H bonds, π–π stacking, andhydrophobic interactions. These integrated findings demonstrated the phytochemical richness of T. asiaticaandhighlighted the coumarin derivatives as promising candidates for therapeutic development.
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