Interaction Mechanism Between AChE and 1, 7-Diazacarbazole Inhibitors Based on Molecular Dynamics Simulations
- Corresponding author: ZHU Xiao-Lei, xlzhu@njtech.edu.cn
Citation: ZHAO Teng-Teng, YANG Xue-Yu, DONG Ke-Ke, ZHU Xiao-Lei. Interaction Mechanism Between AChE and 1, 7-Diazacarbazole Inhibitors Based on Molecular Dynamics Simulations[J]. Chinese Journal of Inorganic Chemistry, ;2017, 33(11): 2065-2074. doi: 10.11862/CJIC.2017.250
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M1-M3 are represented by purple, pink and orange, respectively
(a) AChE/M1, (b) AChE/M2, (c) AChE/M3; Dotted lines represent hydrogen bonds
(a) AChE/M1, (b) AChE/M2, (c) AChE/M3
In (a), the curves of AChE/M2 and AChE/M3 are shifted right by 400 and 800, respectively
In (a) and (b), the curves of AChE/M2 and AChE/M3 are shifted right by 400 and 800, respectively