Insights into the Inhibitory Mechanism of Dicyanovinyl-Substituted J147 Derivative against Aβ42 Aggregation and Protofibril Destabilization: A Molecular Dynamics Simulation Study

2017 ◽  
Vol 2 (4) ◽  
pp. 1645-1657 ◽  
Author(s):  
Suniba Shuaib ◽  
Rajneet Kaur Saini ◽  
Deepti Goyal ◽  
Bhupesh Goyal
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Inhibitory Mechanism

Identification of the inhibitory mechanism of FDA approved selective serotonin reuptake inhibitors: an insight from molecular dynamics simulation study

2016 ◽  
Vol 18 (4) ◽  
pp. 3260-3271 ◽  
Author(s):  
Weiwei Xue ◽  
Panpan Wang ◽  
Bo Li ◽  
Yinghong Li ◽  
Xiaofei Xu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Major Depression ◽  
Computational Methods ◽  
Simulation Study ◽  
Serotonin Reuptake ◽  
Selective Serotonin Reuptake Inhibitors ◽  
Binding Mode ◽  
Dynamics Simulation ◽  
Inhibitory Mechanism

The binding mode shared by 4 FDA approved SSRIs treating major depression was identified by integrating multiple computational methods.

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