Pharmacological descriptors related to the binding of Gp120 to CD4 corresponding to 60 representative HIV-1 strains

Abstract

The standardization of HIV-1 strains for vaccine tests include the use of viral reference panels. We determined a series of pharmacological descriptors (molecular surfaces, volumes, electrostatic energies, solvation energies, number of atoms, number of hydrogen donors or acceptors and number of rigid bonds) for the gp120 CD4-binding sites structures in the unliganded state from a reference panel of 60 diverse strains of HIV-1. We identified the descriptors that varied significantly between the strains, the outliner strains for each descriptor set and the possible correlations between the descriptors. Our results improve the knowledge about gp120, its molecular and possible neutralization properties.

Keywords::

• HIV-1 strains
• gp120
• CD4-binding site
• homology modelling
• pharmacological descriptors