Synthesis, crystal structure analysis, molecular docking studies and density functional theory predictions of the local reactive properties and degradation properties of a novel halochalcone

2017 ◽  
Vol 1144 ◽  
pp. 246-253
Author(s):  
Suhana Arshad ◽  
Renjith Raveendran Pillai ◽  
Dian Alwani Zainuri ◽  
Nuridayanti Che Khalib ◽  
Ibrahim Abdul Razak ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Molecular Docking ◽  
Structure Analysis ◽  
Density Functional ◽  
Docking Studies ◽  
Crystal Structure Analysis ◽  
Functional Theory ◽  
Degradation Properties ◽  
Reactive Properties

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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