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Interactions between Rhodamine Dyes and Model Membrane Systems-Insights from Molecular Dynamics Simulations.

Nisa MagalhãesGuilherme M SimõesCristiana V RamosJaime SameloAlexandre C OliveiraHugo A L FilipeJoão P Prates RamalhoMaria João MorenoLuís M S Loura
Published in: Molecules (Basel, Switzerland) (2022)
this work provided detailed insights on the similarities and differences in the behavior of bilayer-inserted Rh123 and RhB, related to the structure of the probes. The much higher affinity of RhB for the membranes increases the local concentration and explains its higher apparent affinity for P-glycoprotein reconstituted in model membranes.
Keyphrases
  • molecular dynamics simulations
  • molecular docking
  • small molecule
  • magnetic resonance imaging
  • single molecule
  • fluorescent probe
  • mass spectrometry
  • contrast enhanced