Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/4481
Title: Research on Anti-HIV-1 Agents. Investigation on the CD4-Suradista Binding Mode Through Docking Experiments.
Authors: Botta, Maurizio 
Corelli, Federico 
A., LOMBARDI BORGIA
Manetti, Fabrizio 
N., Mongelli
Issue Date: 2000
Project: None 
Journal: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Abstract: 
Sulfonated distamycin (Suradista) derivatives exhibit anti-HIV-1 activity by inhibiting the binding of the viral envelope glycoprotein gp120 to its receptor (CD4). With the aim to propose a possible binding mode between Suradistas and the CD4 macromolecule, molecular docking experiments, followed by energy minimization of the complexes thus obtained, were performed. Computational results show that ligand binding at the CD4 surface involves two or three positively charged regions of the macromolecule, in agreement with the results of X-ray crystallographic analysis of a ternary complex (CD4/gp120/neutralizing antibody) recently reported in the literature. Our findings account well for the structure-activity relationship found for Suradista compounds.
Description: 
38211
URI: http://hdl.handle.net/20.500.12779/4481
ISSN: 0920-654X
DOI: 10.1023/A:1008154931914
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