Synthesis, crystal structure, photophysical properties, density functional theory calculations and molecular docking studies on Cd(II) complex of 4,4′-dimethyl-2,2′-dipyridyl

2020 ◽  
Vol 1202 ◽  
pp. 127288 ◽  
Author(s):  
Ömer Tamer ◽  
Davut Avcı ◽  
Necmi Dege ◽  
Yusuf Atalay
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Molecular Docking ◽  
Density Functional ◽  
Photophysical Properties ◽  
Density Functional Theory Calculations ◽  
Docking Studies ◽  
Functional Theory ◽  
Molecular Docking Studies

scholarly journals Design, synthesis, crystal structure, in vitro cytotoxicity evaluation, density functional theory calculations and docking studies of 2-(benzamido) benzohydrazide derivatives as potent AChE and BChE inhibitors

RSC Advances ◽  
2022 ◽  
Vol 12 (1) ◽  
pp. 154-167
Author(s):  
Naghmana Kausar ◽  
Shahzad Murtaza ◽  
Muhammad Nadeem Arshad ◽  
Rahman Shah Zaib Saleem ◽  
Abdullah M. Asiri ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Docking Studies ◽  
In Vitro Cytotoxicity ◽  
Methyl Anthranilate ◽  
Functional Theory ◽  
Design Synthesis

2-(Benzamido) benzohydrazide derivatives: synthesis from methyl anthranilate and application as potent anti-Alzheimer's agents.

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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