A combined molecular docking and molecular dynamics simulation approach to probing the host–guest interactions of Ataluren with natural and modified cyclodextrins

2021 ◽  
pp. 1-12
Author(s):  
Farhad Bayat ◽  
Seyed Saied Homami ◽  
Amirhossein Monzavi ◽  
Mohamad Reza Talei Bavil Olyai
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Simulation Approach ◽  
Modified Cyclodextrins

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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