Structure-based de novo design, molecular docking and molecular dynamics of primaquine analogues acting as quinone reductase II inhibitors.

Murce, Erika

Structure-based de novo design, molecular docking and molecular dynamics of primaquine analogues acting as quinone reductase II inhibitors. [electronic resource] - Journal of molecular graphics & modelling Nov 2015 - 235-244 p. digital

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

1873-4243

10.1016/j.jmgm.2015.10.001 doi


Catalytic Domain
Enzyme Inhibitors--chemistry
Humans
Hydrogen Bonding
Molecular Docking Simulation
Molecular Dynamics Simulation
Primaquine--analogs & derivatives
Protein Binding
Protein Structure, Secondary
Quinone Reductases--antagonists & inhibitors
Thermodynamics