In the current molecular docking simulation, we have predicted inhibitors that bind to the HT1 protein of HIV-1 Envelope protein. Binding of these inhibitors to the HT1 protein will prevent the HIV-1 Envelope Protein (viral) and CD4 protein (host) interactions. This will prevent viral entry into the cell, thus inhibiting HIV infection. Based on our docking simulations we have predicted top five ligands that have shown strong interactions with the protein. These ligands specifically bind to the Phe43 cavity, which is crucial for binding of the HIV virus to the human cell. By blocking this cavity, the drug will prevent HIV viral entry into the host human cells.