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|Title:||A dynamic target-based pharmacophoric model mapping the CD4 binding site on HIV-1 gp120 to identify new inhibitors of gp120-CD4 protein-protein interactions||Authors:||F., Caporuscio
J. A., Esté
|Keywords:||Protein–protein interactions; gp120–CD4 interactions; Phe43 cavity; Structure-based drug design; Pharmacophore modeling||Issue Date:||2009||Project:||None||Journal:||BIOORGANIC & MEDICINAL CHEMISTRY LETTERS||Abstract:||
A dynamic target-based pharmacophoric model mapping the CD4 binding site on HIV-1 gp120 was built and used to identify new hits able to inhibit gp120–CD4 protein–protein interactions. Two compounds showed micromolar inhibition of HIV-1 replication in cells attributable to an interference with the entry step of infection, by direct interaction with gp120. Inactivity of compounds toward a M475I strain suggested specific contacts with the Phe43 cavity of gp120.
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