-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.
Key words: HIV-1, V3 loop, molecular modeling, glycosphingolipids, anti-HIV-1 drugs
