Docking studies on human butyrylcholinesterase with inhibitors
Journal Title: Science Paper Online - Year 2009, Vol 4, Issue 9
Abstract
The model of human butyrylcholinesterase (BuChE) was optimized by using Molecular mechanics and Molecular dynamics(PDB Code：1XLU). Based on this model, the complex structures of the inhibitors with BuChE were obtained and investigated through ligand-receptor docking studies by means of Affinity. The binding pattern predicted by the affinity module reveals some important residues interacted with inhibitors, and provides a further refinement of the BuChE inhibitor binding interaction as a basis for new structure-based design efforts.
Authors and Affiliations
Xuanyu Meng, Huiying Chu, Qingchuan Zheng
Keywords
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