Computational chemistry and biology is a field in which computers are used to simulate biomolecules. Molecular docking is a popular technique that has been used to locate receptor (proteins) and ligand interactions. In this technique, the 3D structure of the protein is taken and a ligand (chemical compound) is docked onto the protein. The software predicts the best binding site based on the size, shape, and interaction made by ligand with the protein. Molecular docking is a popular technique in drug discovery and is used at the early stages of computer aided drug design (CADD). There are various software systems that are available for docking. In our work, we have use AutoDock software to perform docking. 10-12 lines about molecular dynamics (Mustafa) The management of the HIV involves the use of antiretroviral drugs that act at different stages of the HIV lifecycle. Although highly effective, current therapies come with many setbacks. Eradication of the virus, hence a cure, is not possible. The treatments can cause many adverse effects and there is concern for drug resistance There is an urgent need for novel therapeutic options which can enhance the efficacy of our current treatments. In our current work, molecular docking simulations have been performed to find chemical compounds that can bind the HIV-1 Envelope protein and inhibit the viral entry in cell. Our research will help in designing novel therapeutics against the HIV virus.