Investigating the binding mechanism of novel 6-aminonicotinate-based antagonists with P2Y12 by 3D-QSAR, docking and molecular dynamics simulations

2016 ◽  
Vol 35 (13) ◽  
pp. 2938-2965 ◽  
Author(s):  
Shengfu Zhou ◽  
Danqing Fang ◽  
Shepei Tan ◽  
Weicong Lin ◽  
Wenjuan Wu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
3D Qsar ◽  
Binding Mechanism ◽  
Dynamics Simulations

Probing the binding mechanism of novel dual NF-κB/AP-1 inhibitors by 3D-QSAR, docking and molecular dynamics simulations

RSC Advances ◽  
2015 ◽  
Vol 5 (99) ◽  
pp. 81523-81532 ◽  
Author(s):  
Shaojie Ma ◽  
Shepei Tan ◽  
Danqing Fang ◽  
Rong Zhang ◽  
Shengfu Zhou ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Binding Sites ◽  
Computational Study ◽  
3D Qsar ◽  
Structural Features ◽  
Binding Mechanism ◽  
Interaction Mechanisms ◽  
Dynamics Simulations

Potent dual NF-κB/AP-1 inhibitors could effectively treat immunoinflammatory diseases. An integrated computational study was carried out to identify the most favourable binding sites, the structural features and the interaction mechanisms.

3D-QSAR, Molecular docking and Molecular Dynamics Simulations Analysis of a Series of Heteroaryldihydropyrimidine Derivatives as a Hepatitis B Virus Capsid Assembly Inhibitors

2021 ◽  
Author(s):  
Lu Chen ◽  
Wen-Guang Liu ◽  
Fei Xiong ◽  
Chao Ma ◽  
Chen Sun ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Hepatitis B Virus ◽  
Hepatitis B ◽  
Molecular Dynamics Simulations ◽  
3D Qsar ◽  
Vital Role ◽  
Life Cycles ◽  
B Virus ◽  
Dynamics Simulations

HBV capsid protein (CP) plays a vital role in multiple life cycles of HBV and represents a novel anti-HBV target. Recently, a novel series of heteroaryldihydropyrimidine (HAPs) derivatives have been...

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