scholarly journals Effects of unsaturated fatty acids (Arachidonic/Oleic Acids) on stability and structural properties of Calprotectin using molecular docking and molecular dynamics simulation approach

PLoS ONE ◽  
2020 ◽  
Vol 15 (3) ◽  
pp. e0230780 ◽  
Author(s):  
Nematollah Gheibi ◽  
Mohamad Ghorbani ◽  
Hanifeh Shariatifar ◽  
Alireza Farasat
Keyword(s):  
Molecular Dynamics ◽  
Fatty Acids ◽  
Molecular Docking ◽  
Molecular Dynamics Simulation ◽  
Structural Properties ◽  
Unsaturated Fatty Acids ◽  
Dynamics Simulation ◽  
Simulation Approach

scholarly journals Exploration of stilbenoid trimers as potential inhibitors of sirtuin1 enzyme using a molecular docking and molecular dynamics simulation approach

RSC Advances ◽  
2021 ◽  
Vol 11 (31) ◽  
pp. 19323-19332
Author(s):  
Muhammad Ikhlas Abdjan ◽  
Nanik Siti Aminah ◽  
Imam Siswanto ◽  
Alfinda Novi Kristanti ◽  
Yoshiaki Takaya ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulation ◽  
Target Protein ◽  
Dynamics Simulation ◽  
Simulation Approach ◽  
Potential Inhibitors

A combination of molecular docking and molecular dynamics simulation (250 ns) has been carried out to study the interaction of stilbenoid trimer compounds with the SIRT1 enzyme as the target protein.

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