Phytochemistry of Argemone ochroleuca Extracts and Their Mechanistic Role in Inhibiting Zea mays Seed Germination

Argemone ochroleuca is an invasive alien weed that poses a significant threat to crop production through the release of phytochemicals associated with inhibiting seed germination in several crops. However, the phytochemical composition of A. ochroleuca and the potential molecular interactions of its phytochemicals with maize proteins associated with seed germination remain insufficiently understood. Therefore, this study aimed to characterise the phytochemical profile of A. ochroleuca extracts and investigate the potential interactions of selected phytochemicals with maize proteins associated with seed germination using molecular docking. Key maize proteins involved in seed germination were virtually screened against phytochemicals identified from A. ochroleuca extracts. 9,12-Octadecadienoic acid (Z,Z), 2-hydroxy-1-(hydroxymethyl) ethyl ester exhibited the most favourable predicted binding affinity towards Zea mays β-glucosidase-1, while 9,12,15-octadecatrienoic acid showed a favourable predicted interaction with maize casein kinase. Roots and shoots of A. ochroleuca were extracted using hexane and acetone, and their phytochemical composition was characterised using liquid chromatography–mass spectrometry (LC–MS). The major compounds identified included 9,12-octadecadienoic acid (Z,Z), 1-hexacosanol, 9,12,15-octadecatrienoic acid (Z,Z,Z), Z-10-tetradecen-1-ol acetate, n-hexadecanoic acid, and α-sitosterol. The findings indicate that A. ochroleuca contains diverse phytochemical constituents, with selected compounds exhibiting potential interactions with maize proteins involved in seed germination. These in silico findings provide preliminary molecular insights that require experimental validation.