Homology modeling and molecular dynamics simulation of N-myristoyltransferase from Plasmodium falciparum: an insight into novel antimalarial drug design

2015 ◽  
Vol 21 (3) ◽  
Author(s):  
Paulomi Paul ◽  
Abhishek Chowdhury ◽  
Anupam Das Talukdar ◽  
Manabendra Dutta Choudhury
Keyword(s):  
Molecular Dynamics ◽  
Plasmodium Falciparum ◽  
Molecular Dynamics Simulation ◽  
Drug Design ◽  
Homology Modeling ◽  
Antimalarial Drug ◽  
Dynamics Simulation ◽  
Insight Into

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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