Understanding conformational diversity of heat shock protein 90 (HSP90) and binding features of inhibitors to HSP90 via molecular dynamics simulations

2019 ◽  
Vol 95 (1) ◽  
pp. 87-103 ◽  
Author(s):  
Fangfang Yan ◽  
Xinguo Liu ◽  
Shaolong Zhang ◽  
Qinggang Zhang ◽  
Jianzhong Chen
Keyword(s):  
Molecular Dynamics ◽  
Heat Shock ◽  
Heat Shock Protein ◽  
Molecular Dynamics Simulations ◽  
Heat Shock Protein 90 ◽  
Conformational Diversity ◽  
Dynamics Simulations

scholarly journals Dynamics of conserved waters in human Hsp90: implications for drug design

2008 ◽  
Vol 5 (suppl_3) ◽  
pp. 199-205 ◽  
Author(s):  
Aixia Yan ◽  
Guy H Grant ◽  
W Graham Richards
Keyword(s):  
Molecular Dynamics ◽  
Heat Shock ◽  
Virtual Screening ◽  
Heat Shock Protein 90 ◽  
Docking Study ◽  
Water Molecules ◽  
Protein Target ◽  
Conserved Water Molecules ◽  
Dynamics Simulations ◽  
Human Heat Shock Protein

The flexibility of a promising protein target, human heat shock protein 90 (Hsp90), is investigated by molecular dynamics simulations. These simulations focus on: (i) the interactions between the protein and conserved water molecules; and (ii) the interactions of the ligand PU3, the conserved water molecules and the protein. This is followed by a virtual screening docking study of the PU3 family of compounds and Hsp90 incorporating several conserved water molecules.

Glycyrrhizin effects rat hepatocytes via the reduction of heat shock protein 90 expression

2001 ◽  
Vol 120 (5) ◽  
pp. A357-A357
Author(s):  
T YOH ◽  
T NAKASHIMA ◽  
Y SUMIDA ◽  
Y KAKISAKA ◽  
H ISHIKAWA ◽  
...  
Keyword(s):  
Heat Shock ◽  
Heat Shock Protein ◽  
Heat Shock Protein 90 ◽  
Rat Hepatocytes
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