title: 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.
authors.affiliation: Faculty of Biology, Department of Anatomy, Animal Physiology and Biophysics, University of Bucharest , Splaiul Independentei, Bucharest , Romania.
authors.forename: Octavian
authors.initials: O
authors.lastname: Calborean
authors.forename: Maria
authors.initials: M
authors.lastname: Mernea
authors.forename: Speranta
authors.initials: S
authors.lastname: Avram
authors.forename: Dan Florin
authors.initials: DF
authors.lastname: Mihailescu
mesh_terms: D001665:Binding Sites; D015704:CD4 Antigens / Q000737:chemistry* / Q000378:metabolism; D015699:HIV Envelope Protein gp120 / Q000737:chemistry* / Q000378:metabolism; D015497:HIV-1 / Q000737:chemistry*; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship
chemical_list: D015704:CD4 Antigens; D015699:HIV Envelope Protein gp120