Experimental and computational correlation and prediction on herbicide resistance for acetohydroxyacid synthase mutants to Bispyribac  

出　　处：《Science China(Physics,Mechanics & Astronomy)》2013年第3期286-295,共10页中国科学：物理学、力学、天文学（英文版）

摘　　要：Bispyribac is a widely used herbicide that targets the acetohydroxyacid synthase （AHAS） enzyme. Mutations in AHAS have caused serious herbicide resistance that threatened the continued use of the herbicide. So far, a unified model to decipher herb- icide resistance in molecular level with good prediction is still lacking. In this paper, we have established a new QSAR method to construct a prediction model for AHAS mutation resistance to herbicide Bispyribac. A series of AHAS mutants concerned with the herbicide resistance were constructed, and the inhibitory properties of Bispyribac against these mutants were meas- ured. The 3D-QSAR method has been transformed to process the AHAS mutants and proposed as mutation-dependent biom- acromolecular QSAR （MB-QSAR）. The excellent correlation between experimental and computational data gave the MB-QSAR/CoMFA model （q2 = 0.615, P = 0.921, F2pred = 0.598） and the MB-QSAR/CoMSIA model （q2 = 0.446, r2 = 0.929, r2pred = 0.612）, which showed good prediction for the inhibition properties of Bispyribac against AHAS mutants. Such MB-QSAR models, containing the three-dimensional molecular interaction diagram, not only disclose to us for the first time the detailed three-dimensional information about the structure-resistance relationships, but may also provide further guidance to resistance mutation evolution. Also, the molecular interaction diagram derived from MB-QSAR models may aid the resistance-evading herbicide design.

关 键 词：MB-QSAR resistance prediction herbicide resistance BISPYRIBAC-SODIUM acetohydroxyacid synthase 

分 类 号：TQ320.662[化学工程—合成树脂塑料工业] S482.4[农业科学—农药学]