Enzymes whose catalytic activity depends on multimeric assembly are targets for inhibitors that perturb the interactions between the protein subunits such as the HIV-1 Integrase (IN). Sucrose has been recently crystallized in complex with IN revealing an allosteric binding pocket at the monomer-monomer interface. Herein, molecular dynamics were applied to theoretically test the effect of this small ligand on IN. As a result, such a compound increases the mutual free energy of binding between the two interacting monomers. Biological experiments confirmed the computational forecast.
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|Titolo:||Investigation on the sucrose binding pocket of HIV-1 Integrase by molecular dynamics and synergy experiments|
|Citazione:||Tintori, C., Esposito, F., Morreale, F., Martini, R., Tramontano, E., & Botta, M. (2015). Investigation on the sucrose binding pocket of HIV-1 Integrase by molecular dynamics and synergy experiments. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 25(15), 3013-3016.|
|Appare nelle tipologie:||1.1 Articolo in rivista|
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