Interaction between gp120 and ligand in HIV-1 env protein: Molecular dynamics simulations and binding free energy calculations

Interaction between HIV-1 envelope (Env) spike (gp1203/gp413) with CD4 helps to virus entry into cells and to evade the host immune response. Engagement of CD4, the primary human receptor, fixes a particular conformation and blocks the entry of hiv virus into host cells. There are so many crystal structures which binds this region as this region may be used as prime target for drug design. Here we took crystal structure of gp120 env protein along with CD4 binding site as well as inhibitor. Here M.D simulation was performed to go insight for study of interaction of gp120 and inhibitor.