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• W2010295235 abstract "Abstract Chlorsulfuron is the first commercialized sulfonylurea herbicide, which targets acetohydroxyacid synthase (AHAS). Mutations in AHAS have caused serious herbicide resistance to chlorsulfuron. Quantitative description of the herbicide resistance in molecular level will benefit the understanding of the resistance mechanism and aid the design of resistance‐evading herbicide. We have recently established a MB‐QSAR (Mutation‐dependent Biomacromolecular Quantitative Structure‐Activity Relationship) method to conduct the 3D‐QSAR study in biomacromolecules. Herein, based on the herbicide resistance data measured for a series of AHAS mutants against chlorsulfuron, we constructed MB‐QSAR models to quantitatively predict the herbicide resistance and interpret the structure resistance relationships for AHAS mutants against chlorsulfuron. Quite well correlations between the experimental and the predicted p K i values were achieved for MB‐QSAR/CoMFA ( q 2 =0.705, r 2 =0.918, r 2 pred =0.635) and MB‐QSAR/CoMSIA ( q 2 =0.558, r 2 =0.940, r 2 pred =0.527) models, and interpretation of the MB‐QSAR models gave chemical intuitive information to guide the resistance‐evading herbicide design." @default.
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• W2010295235 date "2013-09-01" @default.
• W2010295235 modified "2023-09-25" @default.
• W2010295235 title "Molecular Drug Resistance Prediction for Acetohydroxyacid Synthase Mutants Against Chlorsulfuron Using MB-QSAR" @default.
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• W2010295235 doi "https://doi.org/10.1002/cjoc.201300417" @default.
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