Identification of 2,4-diarylaminopyrimidine analogues as ALK inhibitors by using 3D-QSAR, molecular docking, and molecular dynamics simulations

2017 ◽  
Vol 148 (10) ◽  
pp. 1711-1725
Author(s):  
Dan-Dan Li ◽  
Fu-Long Wu ◽  
Zhong-Hua Wang ◽  
Lei-Lei Huang ◽  
Yan Yin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulations ◽  
3D Qsar ◽  
Alk Inhibitors ◽  
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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