What the Eye Doesn´t See in Molecular Interactions: a Virtual Microscope to Understand Cyclodextrins

Cyclodextrins increase the solubility and stability of relatively small molecules, including many drugs, by encapsulating them in their hydrophobic cavity. The interaction mechanism leading to these host-guest complexes is often not trivial. Structural, kinetic and thermodynamic information on these systems is expected to be useful to optimize pharmaceutical formulations. 

• MD.USE is specialized in ortogonal characterization of molecular interactions, including computational Molecular Dynamics simulations (MD) and Isothermal Titration Calorimetry (ITC). We also develop software for immersive visualization of molecules in augmented and virtual reality (AR/VR) 

• In collaboration with Ligand Pharmaceutics, we will present our results on the interaction between Captisol® (a sulfobutyl ether derivative of β-cyclodextrin) and different drugs, including Remdesivir used against COVID-19 

• Our studies show the dynamic movement of the molecules interacting with each other in a reliable way and with atomic resolution, as well the most stable structures, energy barriers and wells, possible aggregates and thermodynamic parameters, including affinity constants 

Rebeca García Fandiño, "Ramón y Cajal" Researcher and CSO at MD.USE Innovations , MD.USE Innovations SL and Center for Research in Biological Chemistry and Molecular Materials (CiQUS) - Santiago de Compostela University