Virtual screening of natural inhibitors targeting ornithine decarboxylase with pharmacophore scaffolding of DFMO and validation by molecular dynamics simulation studies

2018 ◽  
Vol 37 (3) ◽  
pp. 766-780 ◽  
Author(s):  
Muthukumaran Sivashanmugam ◽  
Sulochana K. N. ◽  
Umashankar V.
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Virtual Screening ◽  
Ornithine Decarboxylase ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Natural Inhibitors

scholarly journals Identification of potential riboflavin synthase inhibitors by virtual screening and molecular dynamics simulation studies

2021 ◽  
Vol 33 (2) ◽  
pp. 101270
Author(s):  
Sayangku Nor Ariati Mohamad Aris ◽  
Mohd Zulhilmi Abdul Rahman ◽  
Raja Noor Zaliha Raja Abd Rahman ◽  
Mohd Shukuri Mohamad Ali ◽  
Abu Bakar Salleh ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Virtual Screening ◽  
Dynamics Simulation ◽  
Simulation Studies

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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