A 3D QSAR Model of 17β-HSD1 Inhibitors Based on a Thieno[2,3-d]pyrimidin-4(3H)-one Core Applying Molecular Dynamics Simulations and Ligand–Protein Docking

ChemMedChem ◽  
2008 ◽  
Vol 3 (3) ◽  
pp. 461-472 ◽  
Author(s):  
Sampo Karkola ◽  
Annamaria Lilienkampf ◽  
Kristiina Wähälä
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
3D Qsar ◽  
Qsar Model ◽  
Protein Docking ◽  
Dynamics Simulations

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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