scholarly journals Vibrational Spectroscopic and Molecular Docking Studies on N-Carbobenzoxy-L-2-phenylglycine by Density Functional Theory Method

2017 ◽  
Vol 29 (2) ◽  
pp. 242-256
Author(s):  
M. Sathish ◽  
G. Meenakshi ◽  
S. Xavier ◽  
S. Sebastian ◽  
V. Sathana
Keyword(s):  
Density Functional Theory ◽  
Molecular Docking ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Docking Studies ◽  
Theory Method ◽  
Functional Theory ◽  
Molecular Docking Studies

scholarly journals Molecular docking and density functional theory studies on creatine, guanidinoacetic acid, and their phosphorylated analogues binding to muscle creatine kinase

2020 ◽  
pp. 174751982097858
Author(s):  
M Vraneš ◽  
S Ostojić ◽  
Č Podlipnik ◽  
A Tot
Keyword(s):  
Density Functional Theory ◽  
Creatine Kinase ◽  
Molecular Docking ◽  
Density Functional ◽  
Creatine Phosphate ◽  
Docking Studies ◽  
Muscle Creatine Kinase ◽  
Functional Theory ◽  
Guanidinoacetic Acid ◽  
Muscle Creatine

Comparative molecular docking studies on creatine and guanidinoacetic acid, as well as their phosphorylated analogues, creatine phosphate, and phosphorylated guanidinoacetic acid, are investigated. Docking and density functional theory studies are carried out for muscle creatine kinase. The changes in the geometries of the ligands before and after binding to the enzyme are investigated to explain the better binding of guanidinoacetic acid and phosphorylated guanidinoacetic acid compared to creatine and creatine phosphate.

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