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|Title:||Investigation on the sucrose binding pocket of HIV-1 Integrase by molecular dynamics and synergy experiments||Authors:||Tintori, Cristina
|Keywords:||HIV-1 Integrase; Molecular dynamics; Protein-protein interaction; Sucrose; Biochemistry; Clinical Biochemistry; Molecular Biology; Molecular Medicine; Organic Chemistry; Drug Discovery3003 Pharmaceutical Science; 3003||Issue Date:||2015||Project:||None||Journal:||BIOORGANIC & MEDICINAL CHEMISTRY LETTERS||Abstract:||
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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