A comparative analysis of binding sites between mouse CYP2C38 and CYP2C39 based on homology modeling, molecular dynamics simulation and docking studies

2009 ◽  
Vol 1794 (7) ◽  
pp. 1066-1072 ◽  
Author(s):  
Xuan-Yu Meng ◽  
Qing-Chuan Zheng ◽  
Hong-Xing Zhang
Keyword(s):  
Molecular Dynamics ◽  
Comparative Analysis ◽  
Molecular Dynamics Simulation ◽  
Homology Modeling ◽  
Binding Sites ◽  
Docking Studies ◽  
Dynamics Simulation

Molecular Dynamics Simulation and Docking Studies of Selenocyanate Derivatives as Anti-Leishmanial Agents

2016 ◽  
Vol 19 (10) ◽  
Author(s):  
Maryam Iman ◽  
Hamid Bakhtiari Kaboutaraki ◽  
Rahim Jafari ◽  
Seyed Ayoub Hosseini ◽  
Abolghasem Moghimi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Docking Studies ◽  
Dynamics Simulation

scholarly journals Molecular Docking and Molecular Dynamics Simulation Studies of Triterpenes from Vernonia patula with the Cannabinoid Type 1 Receptor

2021 ◽  
Vol 22 (7) ◽  
pp. 3595
Author(s):  
Md Afjalus Afjalus Siraj ◽  
Md. Sajjadur Rahman ◽  
Ghee T. Tan ◽  
Veronique Seidel
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulation ◽  
Binding Affinity ◽  
Docking Studies ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Cannabinoid Type 1 Receptor ◽  
Docking Approach

A molecular docking approach was employed to evaluate the binding affinity of six triterpenes, namely epifriedelanol, friedelin, α-amyrin, α-amyrin acetate, β-amyrin acetate, and bauerenyl acetate, towards the cannabinoid type 1 receptor (CB1). Molecular docking studies showed that friedelin, α-amyrin, and epifriedelanol had the strongest binding affinity towards CB1. Molecular dynamics simulation studies revealed that friedelin and α-amyrin engaged in stable non-bonding interactions by binding to a pocket close to the active site on the surface of the CB1 target protein. The studied triterpenes showed a good capacity to penetrate the blood–brain barrier. These results help to provide some evidence to justify, at least in part, the previously reported antinociceptive and sedative properties of Vernonia patula.

scholarly journals Homology modeling and molecular dynamics simulation of human prothrombin fragment 1

1995 ◽  
Vol 4 (11) ◽  
pp. 2341-2348 ◽  
Author(s):  
Leping Li ◽  
Tom Darden ◽  
Charles Foley ◽  
Richard Hiskey ◽  
Lee Pedersen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Homology Modeling ◽  
Dynamics Simulation ◽  
Prothrombin Fragment
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