Computational identification of the binding mechanism of a triple reuptake inhibitor amitifadine for the treatment of major depressive disorder

2018 ◽  
Vol 20 (9) ◽  
pp. 6606-6616 ◽  
Author(s):  
Weiwei Xue ◽  
Panpan Wang ◽  
Gao Tu ◽  
Fengyuan Yang ◽  
Guoxun Zheng ◽  
...  
Keyword(s):  
Major Depressive Disorder ◽  
Depressive Disorder ◽  
Reuptake Inhibitor ◽  
Binding Mode ◽  
Binding Mechanism ◽  
Major Depressive ◽  
Computational Identification ◽  
Key Residues

A shared binding mode involving eleven key residues at the S1 site of MATs for the binding of amitifadine is identified.

Revealing vilazodone's binding mechanism underlying its partial agonism to the 5-HT1A receptor in the treatment of major depressive disorder

2017 ◽  
Vol 19 (42) ◽  
pp. 28885-28896 ◽  
Author(s):  
Guoxun Zheng ◽  
Weiwei Xue ◽  
Fengyuan Yang ◽  
Yang Zhang ◽  
Yuzong Chen ◽  
...  
Keyword(s):  
Major Depressive Disorder ◽  
Depressive Disorder ◽  
Computational Methods ◽  
Binding Mode ◽  
Binding Mechanism ◽  
Major Depressive ◽  
Partial Agonism

The binding mechanism of vilazodone to 5-HT1A receptor was revealed via integrated computational methods. The identified binding mode will provide valuable information for medicinal chemists in designing and discovering novel SPARIs for MDD treatment.

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