Medicinal plants have been the single most productive source of leads for the development of drugs thus played an important role in treating and preventing a variety of diseases throughout the world. In the present investigation, Millingtonia hortensis was examined for their antibacterial activity particularly against Mycobacterium leprae. Initially, the solvents such as methanol, acetone, benzene and petroleum ether were utilized to extract the chemical components from Millingtonia hortensis. Subsequently, the components were identified by means of GC-MS techniques. Moreover, molecular docking techniques were employed to determine the antibacterial activity of these compounds particularly against Mycobacterium leprae. Finally, Molinspiration and OSIRIS program were utilized to investigate the bioavailability and toxicity of the selected compounds. The results indicates that compounds such as Dl-alpha-tocopherol, Vitamin E, Squalene isolated from Millingtonia hortensis could be the potential molecule for the treatment of new as well as dapsone resistance cases of leprosy. We believe that this study certainly be helpful for the experimental biologist in the near future. © 2014 Kumar A, et al.