Precise design of highly isoform-selective p21-activated kinase 4 inhibitors: computational insights into the selectivity mechanism through molecular dynamics simulation and binding free energy calculation

Yuan Su,Peilu Song,Hanxun Wang,Baichun Hu,Jian Wang,Maosheng Cheng

Precise design of highly isoform-selective p21-activated kinase 4 inhibitors: computational insights into the selectivity mechanism through molecular dynamics simulation and binding free energy calculation

2019

Yuan Su
Peilu Song
Hanxun Wang
Baichun Hu
Jian Wang
Maosheng Cheng

AbstractUnderstanding the selectivity mechanisms of inhibitors towards highly similar protein kinases is the first step in discovering new selective candidate for satisfactory safety profile. P21-a...

Keywords:

Kinase
Biochemistry
Docking (molecular)
Biophysics
Molecular dynamics
Selectivity
Gene isoform
Chemistry
safety profile
binding free energy

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