College of Natural and Applied Sciences

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Browsing College of Natural and Applied Sciences by Author "Abdullahi Musa"

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    Cytotoxic activity of shorea macrophylla root fractions against HeLa and MCF-7 cells: LC–MS profiling and CDK2-targeted molecular docking
    (Chemical Methodologies, 2026-04) Theint Su Wai; Nanik Siti Aminah; Muhammad Ikhlas Abdjan; Salar Hafez- Ghoran; Abdullahi Musa; Rico Ramadhan
    Natural products remain an important source of anticancer drug leads. Shorea macrophylla (Dipterocarpaceae), a tropical tree with limited reported bioactivity, has not been systematically evaluated for the cytotoxic potential of its roots. In this study, the root was extracted with methanol and partitioned into n-hexane, ethyl acetate, and methanol residue fractions. The chemical composition of these fractions was characterized by LC-MS, and their cytotoxic activities were assessed against HeLa (cervical) and MCF-7 (breast) cancer cell lines using a resazurin assay. The major constituents of the most active fraction were further investigated by molecular docking against cyclin-dependent kinase (CDK) to explore potential mechanisms of action. LC-MS analysis revealed polarity-dependent differences in composition: the n-hexane fraction was enriched in lipophilic terpenoids and flavonoid aglycones (predominantly quercetin and kaempferol), the ethyl acetate fraction contained moderately polar phenolics, flavonoids, and oligostilbenes, and the methanol fraction was dominated by polar flavonoid glycosides. Consistent with these findings, the n-hexane fraction exhibited the strongest cytotoxicity against HeLa cells (IC50 = 3.95 µg/mL), followed by ethyl acetate (IC50 = 80.94 µg/mL); while the methanol fraction was inactive (IC50 > 500 µg/mL). All fractions exhibited weak activity against MCF-7 cells (IC50 = 183.20–447.80 µg/mL). Molecular docking indicated favourable binding of quercetin and kaempferol within the ATP-binding pocket of CDK, with binding energies of –56.18 and –52.56 kcal/mol, respectively. These results demonstrate a polarity-dependent cytotoxic profile and suggest that lipophilic flavonoids contribute to the observed activity, highlighting Shorea macrophylla root as a promising source of bioactive compounds.