Search Results (9)

Objectives: One of the major trends in modern computational toxicology is the development of explainable predictive tools. However, the complex nature of the mechanistic representation of biological organisms and the lack of relevant data remain limiting factors. Methods: This work provides a publicly available dataset of 12,654 compounds with mouse intravenous ${\mathrm{LD}}_{50}$ values, as well as docking scores (Vina-GPU 2.0) against 44 toxicity-associated proteins. NIH and Brenk filters were applied to refine the chemical space. Results: Across the entire protein panel, the human ether-a-go-go–related gene channel (hERG/KCNH2), vasopressin receptor 1A (AVPR1A), the L-type voltage-gated calcium channel Cav1.2 (CACNA1C), the potassium voltage-gated channel subfamily KQT member 1 (KCNQ1) and endothelin receptor A (EDNRA) showed the strongest association with acute toxicity. Statistically significant differences were found in the distribution of ${\mathrm{LD}}_{50}$ values for compounds that bind antitargets compared with non-binders. Using known bioactive molecules such as anisodamine, butaperazine, soman, and several cannabinoids as examples confirmed the effectiveness of inverse docking for elucidating mechanism of action. Conclusions: The dataset offers a resource to advance transparent, mechanism-aware toxicity modeling. The data is openly available. Full article

Datura species have been recognized for their potent pharmacological properties, producing a diverse array of tropane and non-tropane alkaloids with significant clinical and toxicological relevance. This review synthesizes current knowledge on the biosynthesis, pharmacology, and therapeutic applications of 43 compounds isolated from Datura, with emphasis on both major constituents—such as atropine, hyoscyamine, and scopolamine—and minor alkaloids, including anisodamine, apoatropine, and datumetine. These alkaloids were classified into four significant categories, drawing on recent advances in plant biochemistry and analytical chemistry. The analysis is based on 204 peer-reviewed scientific publications from the past decade (2015–2025), highlighting both traditional ethnobotanical knowledge and recent pharmacological advances. The review details their enzymatic pathways, mechanisms of action at muscarinic and other receptor systems, pharmacokinetics, and dose-dependent toxicological profiles. Particular attention is given to lesser-studied derivatives and metabolites with emerging therapeutic potential, as well as their role in metabolic engineering, drug discovery, and forensic analysis. Notably, datum tine is highlighted for its unique NMDA receptor modulatory effects and neurotoxic potential, while tropine and hygrine serve as critical biosynthetic intermediates and analytical markers. By integrating biochemical, pharmacological, and toxicological insights, this work provides a comprehensive framework for future exploration of Datura alkaloids as both therapeutic agents and research tools. Full article

Honey, a widely consumed food, is susceptible to contamination by various toxic substances during production. Tropane alkaloids, with their potent neurotoxicity, are frequently found in honey. Hence, there is an acute need for rapid and effective detection methods to monitor these alkaloids. Lateral flow immunoassay (LFIA), known for its simple operation, low cost, and reliable results, holds great promise. In this study, we developed an efficient and user-friendly analytical method for the simultaneous detection of six tropane alkaloids (atropine, L-hyoscyamine, scopolamine, anisodamine, homatropine, and apoatropine) in honey based on an AuNPs lateral flow immunoassay (AuNPs-LFIA) with broad-spectrum antibodies. Under optimal conditions, the calculated detection limits were 0.22, 0.29, 0.51, 6.34, 0.30, and 0.94 ng/mL, respectively. By diluting the honey sample five times, the contaminants can be readily detected using LFIA. Semi-quantitative and quantitative analyses can be completed within 17 min. This innovative method fills the void in LFIA for detecting tropane alkaloids and serves as a valuable reference for LFIA detection of honey samples, providing a crucial strategy for the accurate detection of these important compounds. Full article

Herbal infusions are highly popular beverages consumed daily due to their health benefits and antioxidant properties. However, the presence of plant toxins, such as tropane alkaloids, constitutes a recent health concern for herbal infusions. This work presents an optimized and validated methodology based on the QuEChERS (Quick, Easy, Cheap, Effective, Rugged, and Safe) extraction procedure followed by Ultra-High Performance Liquid Chromatography combined with Time-of-Flight Mass Spectrometry (UHPLC-ToF-MS) for the determination of tropane alkaloids (atropine, scopolamine, anisodamine, and homatropine) in herbal infusions, in accordance with criteria established by Commission Recommendation EU No. 2015/976. One of the seventeen samples was contaminated with atropine, exceeding the current European regulation regarding tropane alkaloids. In addition, this study evaluated the antioxidant capacity of common herbal infusions available on Portuguese markets, indicating the high antioxidant capacity of yerba mate (Ilex paraguariensis), lemon balm (Melissa officinalis), and peppermint (Mentha x piperita). Full article

Anisodus tanguticus (Maxim.) Pascher, a medicinal plant growing in the Tibetan Plateau region with various medicinal values, is mainly used for the extraction of tropane alkaloids (TAs), and the increased demand for A. tanguticus has triggered its overexploitation. The cultivation of this plant is necessary for the quality control and conservation of wild resources. During 2020 and 2021, a split-plot experiment with three replicates was used to study different planting densities (D1: 30 × 50 cm; D2: 40 × 50 cm; D3: 50 × 50 cm; D4: 60 × 50 cm) and different growth periods (first withering period: October 2020; greening period: June 2021; growth period: August 2021; second withering period: October 2021) on the yield and alkaloid content (atropine, scopolamine, anisodamine, anisodine) of A. tanguticus. The results showed that the mass per plant of A. tanguticus was higher at low density, while the yield per unit area of the underground parts (25288.89 kg/ha) was greater at high density, and the mass of the aboveground parts (14933.33 kg/ha) was higher at low density. The anisodamine (0.0467%) and anisodine (0.1201%) content of D2 (40 cm × 50 cm) was significantly higher than that of the other densities during the green period. The content of all four alkaloids was highest during the greening period, and the scopolamine, anisodamine, and anisodine content was higher in the aboveground parts than in the underground parts. The total alkaloid accumulation per unit area of the whole plant reached its maximum value (1.08%, 139.48 kg/ha) in the growth period of D2; therefore, for economic efficiency and the selection of the best overall quality, it was concluded that the aboveground parts also had medicinal value, the growth period was the best harvesting period, and D2 (40 cm × 50 cm) was the best planting density for A. tanguticus. Full article

In this work, the thermal degradation of tropane and opium alkaloids was studied in samples of breadsticks prepared with corn flour, contaminated with seeds of Datura stramonium, and containing seeds of Papaver somniferum L. A total of seven different samples were prepared and eight alkaloids were studied, three tropane (atropine, scopolamine, and anisodamine) and five opium (morphine, codeine, thebaine, papaverine, and noscapine) alkaloids. For this purpose, a fast, easy and efficient method based on solid-liquid extraction (SLE) prior to the analysis by high-performance liquid chromatography with a diode array detector (HPLC-DAD) was developed and validated. Thermal degradation studies showed a decrease in the TAs and OAs content under baking (180 °C for 20 min) that was between 7–65% for atropine, depending on the preparation conditions used, between 35–49% for scopolamine and anisodamine, up to 100% for morphine and codeine and between 14–58% for thebaine, papaverine, and noscapine. Results also evidenced that degradation of morphine and codeine was higher when the seeds were added as topping to the breadsticks. Full article

Dropping moisture (DM) refers to the water content in feces. High DM negatively affects poultry production, environment, production costs, and animal health. Heredity, nutrition, environment, and disease may affect DM level. DM has medium inheritability and is related to cage height in henhouses. We examined the relationship among DM level, production performance, and environmental factors at different locations at the same henhouse height and effects of three types of additives. We measured the correlation between environmental factors including temperature, humidity, CO₂ concentration, absolute pressure, and DM levels and laying performance of 934 Rhode Island Red hens. DM level was not significantly associated with environmental factors or production performance. We divided 64 persistently high DM hens into control and treatment groups supplied with different additives (probiotics, anisodamine, and antibiotics). DM levels, laying performance, egg quality, and serum biochemical indices were determined. Compared with the control and antibiotics, probiotics significantly reduced DM levels and eggshell strength while improving yolk color but did not significantly affect production performance. The additives reduced the b value of eggshell color; compared with probiotics, anisodamine decreased serum globulin levels. Exogenous active yeast supplementation can significantly reduce DM levels. Full article

Atropa belladonna L. is one of the most important herbal plants that produces hyoscyamine or atropine, and it also produces anisodamine and scopolamine. However, the in planta hyoscyamine content is very low, and it is difficult and expensive to independently separate hyoscyamine from the tropane alkaloids in A. belladonna. Therefore, it is vital to develop A. belladonna plants with high yields of hyoscyamine, and without anisodamine and scopolamine. In this study, we generated A. belladonna plants without anisodamine and scopolamine, via the CRISPR/Cas9-based disruption of hyoscyamine 6β-hydroxylase (AbH6H), for the first time. Hyoscyamine production was significantly elevated, while neither anisodamine nor scopolamine were produced, in the A. belladonna plants with homozygous mutations in AbH6H. In summary, new varieties of A. belladonna with high yields of hyoscyamine and without anisodamine and scopolamine have great potential applicability in producing hyoscyamine at a low cost. Full article

Tibetan ethnomedicine is famous worldwide, both for its high effectiveness and unique cultural background. Many poisonous plants have been widely used to treat disorders in the Tibetan medicinal system. In the present review article, some representative poisonous plant species are introduced in terms of their significance in traditional Tibetan medicinal practices. They are Aconitum pendulum, Strychnos nux-vomica, Datura stramonium and Anisodus tanguticus, for which the toxic chemical constituents, bioactivities and pharmacological functions are reviewed herein. The most important toxins include aconitine, strychnine, scopolamine, and anisodamine. These toxic plants are still currently in use for pain-reduction and other purposes by Tibetan healers after processing. Full article