Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/6513
Title: Investigation on the sucrose binding pocket of HIV-1 Integrase by molecular dynamics and synergy experiments
Authors: Tintori, Cristina
Esposito, Francesca
Morreale, Francesca
MARTINI, RICCARDO
Tramontano, Enzo
Botta, Maurizio 
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.
Description: 
204469
URI: http://hdl.handle.net/20.500.12779/6513
ISSN: 0960-894X
DOI: 10.1016/j.bmcl.2015.05.011
Appears in Collections:Publications

Show full item record

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.