Molecular Docking Study on Interaction Mode Between Yeast AHAS and Sulfonylureas Inhibitors

Chem. J. Chinese Universities

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Molecular Docking Study on Interaction Mode Between Yeast AHAS and Sulfonylureas Inhibitors

LI Qiong¹, CHEN Pei-Quan^1,2, CHEN Lan¹, SUN Hong-Wei^1,2*, SHEN Rong-Xin,¹ LAI Cheng-Ming¹, LI Zheng-Ming¹

1. Department of Chemistry,
2. Institute of Scientific Computing, Nankai University, Tianjin 300071, China

Received:2006-10-31 Revised:1900-01-01 Online:2007-08-10 Published:2007-08-10
Contact: SUN Hong-Wei

Abstract

Abstract: 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 R₂ 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.

Key words: Yeast AHAS, Docking, Sulfonylureas, Interaction mode

CLC Number:

O641

TrendMD:

LI Qiong¹, CHEN Pei-Quan^1,2, CHEN Lan¹, SUN Hong-Wei^1,2*, SHEN Rong-Xin,¹ LAI Cheng-Ming¹, LI Zheng-Ming¹. Molecular Docking Study on Interaction Mode Between Yeast AHAS and Sulfonylureas Inhibitors[J]. Chem. J. Chinese Universities, doi: .

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Molecular Docking Study on Interaction Mode Between Yeast AHAS and Sulfonylureas Inhibitors

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