Phytochemical-derived radiopharmaceutical candidates: iodine-127 labelled compounds from <i>Laportea decumana</i> with COX inhibitory activity

<i>Laportea decumana</i> (Roxb.) Wedd., a Papuan medicinal plant traditionally used to relieve pain and inflammation, remains underexplored in terms of its active compounds. This study aimed to isolate bioactive constituents, evaluate their COX-1 and COX-2 inhibitory potential through <i>in silico</i> analysis, and assess their suitability as radiopharmaceutical precursors <i>via</i> iodine-127 labelling. Phytochemical extraction yielded stigmasterol and β-sitosterol from the n-hexane extract, and five additional compounds from the ethyl acetate extract. Molecular docking and dynamics simulation identified stigmasterol and β-sitosterol as having high binding affinities and stable interactions with COX-1/2 active sites. Subsequent iodination at specific positions (C5-C6 and C22-C23) was confirmed <i>via</i> MS and NMR. The iodo-derivatives showed enhanced interactions in silico, indicating strong potential as non-radioactive probes for further development into radiopharmaceutical agents. These findings highlight the value of integrating phytochemistry, computational modelling, and labelling strategies in natural product-based anti-inflammatory drug discovery.