Amyloid β fibril disruption by oleuropein aglycone: long-time molecular dynamics simulation to gain insight into the mechanism of action of this polyphenol from extra virgin olive oil

2020 ◽  
Vol 11 (9) ◽  
pp. 8122-8132
Author(s):  
Simone Brogi ◽  
Hajar Sirous ◽  
Vincenzo Calderone ◽  
Giulia Chemi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Olive Oil ◽  
Mechanism Of Action ◽  
Virgin Olive Oil ◽  
Amyloid Β ◽  
Extra Virgin Olive Oil ◽  
Dynamics Simulation ◽  
Long Time ◽  
Insight Into

Insight into the mechanism of action of oleuropein aglycone as a potent anti-amyloidogenic agent.

The effect of amino substituents on the interactions of quinazolone derivatives with c-KIT G-quadruplex: insight from molecular dynamics simulation study for rational design of ligands

RSC Advances ◽  
2015 ◽  
Vol 5 (93) ◽  
pp. 76642-76650 ◽  
Author(s):  
Kiana Gholamjani Moghaddam ◽  
Seyed Majid Hashemianzadeh
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Rational Design ◽  
Ligand Design ◽  
Dynamics Simulation ◽  
Rational Ligand Design ◽  
G Quadruplex ◽  
Ligand Interactions ◽  
Insight Into

Our study provides insight into the effect of different substituents on the G-quadruplex–ligand interactions which helps us rational ligand design.

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