Evaluation of the ikk β binding of indicaxanthin by induced-fit docking, binding pose metadynamics, and molecular dynamics

HIGHLIGHTS

• who: Anna Maria Almerico and colleagues from the Italy Federal University of Rio de Janeiro have published the paper: Evaluation of the IKK β Binding of Indicaxanthin by Induced-Fit Docking, Binding Pose Metadynamics, and Molecular Dynamics, in the Journal: (JOURNAL)
• what: As a whole, this work shows that Indicaxanthin is able, in silico, to inhibit the active form of the hIKKβ and adds novel mechanistic insights on its recently discovered ability to impair NF-κB signaling in melanoma A375 cells.
• how: Induced fit docking results showed that the binding of Indicaxanthin with the . . .
  

   

  

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