Quantum Computational and Molecular docking studies of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid based on density functional theory

2017 ◽  
Vol 7 (6) ◽  
pp. 395
Author(s):  
G. Bharathy ◽  
Johanan Christian Prasana ◽  
S. Muthu
Keyword(s):  
Density Functional Theory ◽  
Acetic Acid ◽  
Molecular Docking ◽  
Density Functional ◽  
Docking Studies ◽  
Phenyl Acetic Acid ◽  
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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