Cytotoxic activity of shorea macrophylla root fractions against HeLa and MCF-7 cells: LC–MS profiling and CDK2-targeted molecular docking
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Date
2026-04
Journal Title
Journal ISSN
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Publisher
Chemical Methodologies
Abstract
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.
Description
Journal Article
Keywords
Shorea macrophylla, Dipterocarpaceae, Molecular docking, Cyclin-dependent kinase, HeLa and MCF-7 cells, Resazurin assay