Syntheses of novel 2-oxo-1,2-dihydroquinoline derivatives: Molecular and crystal structures, spectroscopic characterizations, Hirshfeld surface analyses, molecular docking studies and density functional theory calculations

2020 ◽  
Vol 1217 ◽  
pp. 128461
Author(s):  
Yassir Filali Baba ◽  
Halil Gökce ◽  
Youssef Kandri Rodi ◽  
Sonia Hayani ◽  
Fouad Ouazzani Chahdi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Molecular Docking ◽  
Crystal Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Docking Studies ◽  
Hirshfeld Surface ◽  
Functional Theory ◽  
Molecular Docking Studies ◽  
Molecular And Crystal Structures

Pharmacophore modeling, virtual screening, molecular docking studies and density functional theory approaches to identify novel ketohexokinase (KHK) inhibitors

Biosystems ◽  
2015 ◽  
Vol 138 ◽  
pp. 39-52 ◽  
Author(s):  
Rengarajan Kavitha ◽  
Subramanian Karunagaran ◽  
Subramaniam Subhash Chandrabose ◽  
Keun Woo Lee ◽  
Chandrasekaran Meganathan
Keyword(s):  
Density Functional Theory ◽  
Molecular Docking ◽  
Virtual Screening ◽  
Density Functional ◽  
Pharmacophore Modeling ◽  
Docking Studies ◽  
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.

Sign in / Sign up

Export Citation Format

Share Document