Moderately saline water has been proposed as a potential irrigation resource for crops such as forage sorghum (Sorghum bicolor × Sorghum bicolor nothosubsp. drummondii) in drought-prone regions. However, it is not yet fully understood how salinity affects growth and potential toxicity of sorghum. Sorghum produces the cyanogenic glucoside dhurrin, which can cause hydrogen cyanide (prussic acid) poisoning in grazing animals. To address this, two glasshouse experiments were conducted. Experiment 1 assessed tolerance of sorghum to a range of salt treatments (0, 12.5, 25, 50, 100 and 150 mM NaCl). Experiment 2 assessed whether moderately saline irrigation would relieve drought stress by growing sorghum under three treatments: no watering (drought), watering with freshwater, or watering with 50 mM NaCl. All treatments lasted 7 weeks. In Experiment 1, salinities as low as 25 mM NaCl significantly reduced biomass, despite sorghum being able to exclude sodium from entering transpiring leaves at NaCl concentrations up to 50 mM. Foliar concentrations of dhurrin positively correlated with salinity and exceeded the safe threshold for cattle of ≥12.5 mM NaCl. In Experiment 2, moderately saline water effectively alleviated drought stress of sorghum, with significant reductions in growth and photosynthesis in the drought treatment compared to the 50 mM NaCl treatment. While sorghum's survival and growth may be boosted by moderately saline irrigation during droughts, its cyanogenic glucoside concentrations should be monitored to ensure safety for grazing animals.
{"title":"Saline irrigation improves survival of forage sorghum but limits growth and increases toxicity.","authors":"E Fu, H Myrans, R M Gleadow","doi":"10.1111/plb.70009","DOIUrl":"https://doi.org/10.1111/plb.70009","url":null,"abstract":"<p><p>Moderately saline water has been proposed as a potential irrigation resource for crops such as forage sorghum (Sorghum bicolor × Sorghum bicolor nothosubsp. drummondii) in drought-prone regions. However, it is not yet fully understood how salinity affects growth and potential toxicity of sorghum. Sorghum produces the cyanogenic glucoside dhurrin, which can cause hydrogen cyanide (prussic acid) poisoning in grazing animals. To address this, two glasshouse experiments were conducted. Experiment 1 assessed tolerance of sorghum to a range of salt treatments (0, 12.5, 25, 50, 100 and 150 mM NaCl). Experiment 2 assessed whether moderately saline irrigation would relieve drought stress by growing sorghum under three treatments: no watering (drought), watering with freshwater, or watering with 50 mM NaCl. All treatments lasted 7 weeks. In Experiment 1, salinities as low as 25 mM NaCl significantly reduced biomass, despite sorghum being able to exclude sodium from entering transpiring leaves at NaCl concentrations up to 50 mM. Foliar concentrations of dhurrin positively correlated with salinity and exceeded the safe threshold for cattle of ≥12.5 mM NaCl. In Experiment 2, moderately saline water effectively alleviated drought stress of sorghum, with significant reductions in growth and photosynthesis in the drought treatment compared to the 50 mM NaCl treatment. While sorghum's survival and growth may be boosted by moderately saline irrigation during droughts, its cyanogenic glucoside concentrations should be monitored to ensure safety for grazing animals.</p>","PeriodicalId":220,"journal":{"name":"Plant Biology","volume":" ","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143602980","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yutong Song, Yewei Ding, Junyi Su, Jian Li, Yuanhui Ji
Co-crystal engineering is of interest for many applications in pharmaceutical, chemistry and material fields, but rational design of co-crystals is still challenging. Although artificial intelligence has brought major changes in the decision-making process for materials design, yet limitations in generalization and mechanistic understanding remain. Herein, we sought to improve prediction of co-crystal by combining mechanistic thermodynamic modeling with machine learning. We constructed a brand-new co-crystal database, integrating drug, coformer and reaction solvent information. By incorporating various thermodynamic models, the predictive performance was significantly enhanced. Benefiting from the complementarity of thermodynamic mechanisms and structural descriptors, the model coupling three thermodynamic models achieved optimal predictive performance. The model was rigorously validated against five benchmark models using challenging independent test sets, showcasing superior performance in both coformer and reaction solvent predicting with accuracy over 90%. Further, we employed SHAP analysis for model interpretation, suggesting that thermodynamic mechanisms are prominent in model's decision-making. Proof-of-concept studies on ketoconazole validated the model's efficacy in identifying coformers/solvents, demonstrating its potential in practical application. Overall, our work enhanced the understanding of co-crystallization, and shed light on the strategy that integrates mechanistic insights with data-driven models to accelerate the creation of new co-crystals, as well as various functional materials.
{"title":"Unlocking the Potential of Machine Learning in Co-crystal Prediction by a Novel Approach Integrating Molecular Thermodynamics.","authors":"Yutong Song, Yewei Ding, Junyi Su, Jian Li, Yuanhui Ji","doi":"10.1002/anie.202502410","DOIUrl":"https://doi.org/10.1002/anie.202502410","url":null,"abstract":"<p><p>Co-crystal engineering is of interest for many applications in pharmaceutical, chemistry and material fields, but rational design of co-crystals is still challenging. Although artificial intelligence has brought major changes in the decision-making process for materials design, yet limitations in generalization and mechanistic understanding remain. Herein, we sought to improve prediction of co-crystal by combining mechanistic thermodynamic modeling with machine learning. We constructed a brand-new co-crystal database, integrating drug, coformer and reaction solvent information. By incorporating various thermodynamic models, the predictive performance was significantly enhanced. Benefiting from the complementarity of thermodynamic mechanisms and structural descriptors, the model coupling three thermodynamic models achieved optimal predictive performance. The model was rigorously validated against five benchmark models using challenging independent test sets, showcasing superior performance in both coformer and reaction solvent predicting with accuracy over 90%. Further, we employed SHAP analysis for model interpretation, suggesting that thermodynamic mechanisms are prominent in model's decision-making. Proof-of-concept studies on ketoconazole validated the model's efficacy in identifying coformers/solvents, demonstrating its potential in practical application. Overall, our work enhanced the understanding of co-crystallization, and shed light on the strategy that integrates mechanistic insights with data-driven models to accelerate the creation of new co-crystals, as well as various functional materials.</p>","PeriodicalId":125,"journal":{"name":"Angewandte Chemie International Edition","volume":" ","pages":"e202502410"},"PeriodicalIF":16.1,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143603061","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}