HIV/AIDS remains a persistent problem around the world. There were approximately 35 million people worldwide living with HIV/AIDS in 2013. In Sub-Saharian Africa countries use of Moringa oleifera(MO)Lam. along with Antiretroviral (ART) regimen among HIV positive people is high. However, there is scarcity of scientific evidences to support M.oleifera as anti-HIV therapy. Recent research pointed out that the G protein-coupled chemokine receptor CXCR4 is an important target, as they are specifically implicated in cancer metastasis and HIV-1 infection. In present study, attempt has been made to answer the role of M.oleifera in HIV treatment using CXCR4 as a target receptor. Major phytoconstituents of MO incorporated in virtual screening against CXCR4. Drug molecule optimization, addition of charges and hydrogen bonds was carried out using Autodock tools. Receptor optimization was carried out using Accelrys Discovery studio visualizer 4. Molecular docking study was performed on Autodock 4.The results has shown that docking energy of 2-Pyrrolidinone (-3.35kcal/mol), Linalool oxide (-4.12kcal/mol), Upiol (-4.15kcal/mol), Beta Sitosterol (-6.12kcal/mol),1,2-Benzenedicarboxylic acid, bis(2-ethylhexyl) ester(-5.56 kcal/mol), Ellagic acid(-6.10 kcal/mol), Gallic acid (-4.38 kcal/mol), Ferulic acid (-4.81kcal/mol), Vanillin (-4.2 kcal/mol), 1,2,3-Cyclopentanetriol (-4.09 kcal/mol), Astragalin (-5.69kcal/mol), Aurantiamideacetate (- 6.02kcal/mol), Chlorogenic acid (-5.89 kcal/mol), Isoquercetin (-5.52kcal/mol), Crypto-chlorogenic acid (-4.66 kcal/mol), Kaempferol (-5.90kcal/mol), Niaziminin (-3.96kcal/mol).6,6-dimethyl-5,6-dihydroimidazo[2,1- b][1,3]thiazol-3-yl)methyl-N,N'-dicyclohexylimidothiocarbamate and selected phytoconstituents of Moringa oleifera. Docking energies for (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methylN,N' dicyclohexyl imidothiocarbamate was taken as a standard ligand of CXCR4 for comparative study. Beta sitosterol, Ellagic acid and Aurantiamide acetate are shown as promising anti-HIV candidate. However, further in vitro and in vivo studies needed to validate their biological potential.