Molecular Modeling of Structural Complexes of Glycosphingolipids With the HIV-1 GP120 V3 Loop as a Framework for the Development of Anti-Aids Drugs of a New Generation

Abstract

A sctructural complex of -galactosylceramide with the HIV-1 V3 loop peptides that imitate the most probable binding site for glycolipids was generated by molecular docking simulations. Based on the analysis of this complex, two water soluble analogs of -galactosylceramide, which should preserve a high affinity to V3 characteristic of the native molecule, were designed and their anti-HIV-1 activity was predicted by free energy calculations. In the light of the findings obtained, the simulated glycolipids may be considered as the promising basic structures for the development of novel potent antiviral agents that target (block) the envelope gp120 V3 loop.