Clinical and toxicological investigation of a fatal familial poisoning incident associated with Datura stramonium: plant identification, tropane alkaloid quantification and exploratory computational analysis

Datura stramonium is a toxic plant that may be mistakenly collected as an edible wild vegetable at the seedling stage, resulting in accidental poisoning. However, real-world investigations integrating clinical characterization, source attribution, quantitative toxin analysis, and exploratory computational analysis remain limited. This study investigated a fatal familial poisoning incident associated with inadvertent ingestion of Datura stramonium seedlings. A retrospective investigation was conducted using epidemiological surveys, clinical records, and on-site inspection. The suspected plant was identified by morphological examination and sequence-based molecular analysis. Major tropane alkaloids in different plant parts were quantified by ultra-performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS). Network toxicology and molecular docking were additionally performed as exploratory analyses to identify potential neurotoxicity-related targets and pathways associated with atropine, scopolamine, and anisodamine. Three household members were exposed after consuming a soup containing wild seedlings. The most heavily exposed patient developed severe anticholinergic toxicity with metabolic acidosis, hyperlactatemia, and multiple organ failure and subsequently died, whereas the less-exposed patient recovered after emergency treatment. Within the single incident-derived specimen, measured alkaloid concentrations differed markedly among plant parts. Atropine was highest in immature fruits (approximately 280 mg/kg) and flowers (approximately 160 mg/kg), whereas scopolamine was highest in mature fruits (approximately 80 mg/kg) and flowers (approximately 60 mg/kg). Anisodamine was present at lower levels overall and peaked in flowers (approximately 19.25 mg/kg). The analytical method showed good linearity ( r ≥ 0.9982), recoveries of 84.90%–100.9%, and relative standard deviations below 7.7%. Exploratory computational analyses identified 360 overlapping neurotoxicity-related targets, with enrichment in oxidative stress- and kinase-related processes and signaling pathways including PI3K-Akt and ErbB. Molecular docking suggested theoretical binding compatibility between the three alkaloids and several predicted core targets, particularly AKT1 and PIK3CA. This study integrates incident investigation, source attribution, and quantitative toxicological analysis to investigate a fatal poisoning event epidemiologically attributed to Datura stramonium seedlings. The combined epidemiological, botanical, and plant-analytical findings support source attribution, although the absence of toxicological measurements in patient biological specimens precludes direct confirmation of internal exposure. The computational analyses are hypothesis-generating and identify oxidative stress- and kinase-related signaling as potential secondary molecular responses associated with alkaloid-related neurotoxicity; these findings require further experimental validation.