Insight into the interaction mechanism of human SGLT2 with its inhibitors: 3D-QSAR studies, homology modeling, and molecular docking and molecular dynamics simulations

2018 ◽  
Vol 24 (4) ◽  
Author(s):  
Lili Dong ◽  
Ruirui Feng ◽  
Jiawei Bi ◽  
Shengqiang Shen ◽  
Huizhe Lu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Homology Modeling ◽  
Molecular Dynamics Simulations ◽  
Interaction Mechanism ◽  
3D Qsar ◽  
Qsar Studies ◽  
Dynamics Simulations ◽  
Insight Into

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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