Identification of novel discoidin domain receptor 1 (DDR1) inhibitors using E-pharmacophore modeling, structure-based virtual screening, molecular dynamics simulation and MM-GBSA approaches

2022 ◽  
pp. 105217
Author(s):  
Hossam Nada ◽  
Kyeong Lee ◽  
Lizaveta Gotina ◽  
Ae Nim Pae ◽  
Ahmed Elkamhawy
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Virtual Screening ◽  
Pharmacophore Modeling ◽  
Dynamics Simulation ◽  
Discoidin Domain Receptor ◽  
Discoidin Domain Receptor 1

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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