Identification of novel inhibitor of protein tyrosine phosphatases delta: structure-based pharmacophore modeling, virtual screening, flexible docking, molecular dynamics simulation, and post-molecular dynamics analysis

2019 ◽  
Vol 38 (15) ◽  
pp. 4432-4448
Author(s):  
Yang-Chun Ma ◽  
Bing Yang ◽  
Xin Wang ◽  
Liang Zhou ◽  
Wei-Ya Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Virtual Screening ◽  
Protein Tyrosine Phosphatases ◽  
Pharmacophore Modeling ◽  
Dynamics Simulation ◽  
Dynamics Analysis ◽  
Tyrosine Phosphatases ◽  
Flexible Docking ◽  
Protein Tyrosine

Identification of novel selective MMP-9 inhibitors as potential anti-metastatic lead using structure-based hierarchical virtual screening and molecular dynamics simulation

2016 ◽  
Vol 12 (8) ◽  
pp. 2519-2531 ◽  
Author(s):  
Sukesh Kalva ◽  
Nikhil Agrawal ◽  
Adam A. Skelton ◽  
Lilly M. Saleena
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulation ◽  
Virtual Screening ◽  
Binding Free Energy ◽  
Pharmacophore Modeling ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Cross Docking

In this study, a novel MMP-9 inhibitor was identified using structure-based pharmacophore modeling, cross docking, binding free energy and molecular dynamics simulation studies.

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