Molecular docking study on interaction mode between yeast AHAS and sulfonylureas inhibitors

作者：Li Qiong; Chen Pei Quan; Chen Lan; Sun Hong Wei^*; Shen Rong Xin; Lai Cheng Ming; Li Zheng Ming

来源：Chemical Journal of Chinese Universities, 2007, 28(8): 1552-1555.

• yeast AHAS
• docking
• sulfonylureas
• interaction mode

On the basis of the complex structures of AHAS and sulfonylureas inhibitors, systematic molecule docking study of five sulfonylureas inhibitors to AHAS were performed with autodock 3.0 package. The systematic docking results indicate that two kinds of docking modes are consistent basically each other, and closely correlated with experimental results as well. The further research reveals that the sequence of docking results were not affected via the appearance of FAD and TPP. Due to the VDW interaction between R-2 substituent and flavin ring of FAD, the docking complex of inhibitors to AHAS became more stable. It was assumed that the unfavorable electrostatic interaction between the inhibitors and TPP may be the factor which accelerates the degradation of TPP.

• 出版日期2007-8-10
• 单位南开大学