Stereoselectivity by Enantiomeric Inhibitors of Matrix Metalloproteinase-8:  New Insights from Molecular Dynamics Simulations

2007 ◽  
Vol 50 (2) ◽  
pp. 211-218 ◽  
Author(s):  
Massimiliano Aschi ◽  
Neva Besker ◽  
Nazzareno Re ◽  
Giorgio Pochetti ◽  
Cecilia Coletti ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Matrix Metalloproteinase ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

scholarly journals Studi Dinamika Molekul Stabilisasi Metaloproteinase Matriks 9 oleh Asam Kafeat

2020 ◽  
Vol 6 (2) ◽  
Author(s):  
Enade Perdana Istyastono
Keyword(s):  
Molecular Dynamics ◽  
Matrix Metalloproteinase ◽  
Molecular Dynamics Simulations ◽  
Caffeic Acid ◽  
Matrix Metalloproteinase 9 ◽  
Atomic Mechanism ◽  
Ic50 Value ◽  
Dynamics Simulations ◽  
20 Nm ◽  
Metalloproteinase 9

Caffeic acid, a cathecol-containing phytochemical found in coffee, has been reported as a potent matrix metalloproteinase 9 (MMP9) inhibitor. The IC50 value of caffeic acid as MMP9 inhibitor could reach below 20 nM. The research presented in this article employed molecular dynamics simulations to unravel the atomic mechanism of the MMP9 inhibition by caffeic acid. Molecular dynamics simulations of MMP9 for 10 ns using YASARA-Structure were performed with and without caffeic acid as the studied ligand. The results showed that caffeic acid stabilized the stucture of the MMP9.

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