Discovery of indolin-2-one derivatives as potent PAK4 inhibitors: Structure-activity relationship analysis, biological evaluation and molecular docking study

2017 ◽  
Vol 25 (13) ◽  
pp. 3500-3511 ◽  
Author(s):  
Jing Guo ◽  
Mingyue Zhu ◽  
Tianxiao Wu ◽  
Chenzhou Hao ◽  
Kai Wang ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Structure Activity Relationship ◽  
Biological Evaluation ◽  
Activity Relationship ◽  
Molecular Docking Study ◽  
Relationship Analysis ◽  
Structure Activity

scholarly journals 3D-QSAR, ADMET and Molecular Docking Study of a Series of 2-Substituted 1H-Benzimidazole-4-Carboxamide Derivatives Inhibitors Against Enteroviruses

2021 ◽  
Vol 12 (6) ◽  
pp. 8128-8143
Keyword(s):  
Molecular Docking ◽  
Cross Validation ◽  
3D Qsar ◽  
Docking Study ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Coxsackievirus A16 ◽  
Molecular Docking Study ◽  
Structure Activity ◽  
Coxsackievirus B

A series of bioactive benzimidazoles were theoretically evaluated for their effect against enteroviruses, particularly coxsackievirus B and coxsackievirus A16. The structure-activity relationship allowed to deduce a very efficient model that can be used as a reference for the synthesis of compounds against this type of virus. The model used is essentially based on the RML and NN method, and its validation was carried out using cross-validation. The results obtained by molecular docking and ADMET of compound 9 as an inhibitor of enterovirus A16 give the proposal of the drug of this series.

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