Antiproliferative activity of Xylopia aethiopica extracts and molecular docking studies of their main phytochemicals

Xylopia aethiopica (African pepper) is an intriguing medicinal plant which grows abundantly in West Africa and demonstrates a variety of pharmacological properties. This study assesses the cytotoxic activity of hexane, ethyl acetate and methanol extracts of the fruits and root of the plant against HCC-70, MCF-7, and MCF12A cell lines. The ethyl acetate fraction of the root had the strongest cytotoxic activity against HCC-70, a highly aggressive Triple-Negative Breast Cancer (TNBC) cell line, with an IC₅₀ of 19.96 µg/mL. The hexane extract of the fruit had an IC₅₀ value of 30.39 µg/mL against MCF-7. The cytotoxic effects observed could be attributed to a wide spectrum of phytochemicals in the extracts. Using the fingerprint pattern from the ¹³C-NMR of the extracts, seven compounds belonging to two classes (i.e., kaurene and trachylobane-type diterpenoids and aporphine-type alkaloids) were annotated from the extracts. Furthermore, these compounds were assessed in silico on several important tumour cell-associated proteins. Two compounds showcased excellent binding interactions across all the proteins investigated and displayed a favourable ADMET profile. N-methylnordomesticine and N-methyllaurotetanine are excellent leads for further medicinal chemistry development.

The online version contains supplementary material available at 10.1007/s40203-026-00633-4.