INTRODUCTION The Jackfruit belongs to the Mulberry family that is native to parts of Southern and Southeast Asia. It can also be found in East African and Brazil. The fruit is the largest tree-borne fruit in the world. The Jackfruit is has an abundance of vitamin C which helps to protect against viral and bacterial infection 1-5 . It helps in strengthening the immune system as it support white blood cell function. Vitamin C is widely known for its ability to prevent colds and flu. Being rich in phytonutrients ORIENTAL JOURNAL OF CHEMISTRY www.orientjchem.org An International Open Free Access, Peer Reviewed Research Journal ISSN: 0970-020 X CODEN: OJCHEG 2014, Vol. 30, No. (4): Pg. 1703-1718 Nano Drug Delivery Study of Anticancer Properties on Jackfruit using QM/MM Methods BEHNAZ BONSAKHTEH* and ABDOL HOSSEIN RUSTAIYAN Department ofChemistry, Tehran Science and Research Branch, Islamic Azad University, Tehran, Iran *Corresponding author E-mail : BehnazBonsakhteh@yahoo.com http://dx.doi.org/10.13005/ojc/300430 (Received: September 28, 2014; Accepted: November 03, 2014) ABSTRACT Nano-biotechnology takes most of its fundamentals from nanotechnology which most of the equipment designed for nano-biotechnological are based on other existing nanotechnologies. Nano-biotechnology is often used to describe the overlapping multidisciplinary activities associated with chemistry, biology and nano-medicine. In this investigation, the ab initio calculations were implemented using Gaussian program package based on density functional level of theory (DFT) to achieve the drug delivery technic for unraveling of linkage of Jackfruit to single walled carbon nanotubes. NMR investigation gives deeper physical insight into the impact of different structures. In this work NMR parameters were calculated at the Ethyl isovalerate, Propylisovalerate, Isobutyl isovalerate and 3-methyl butyl acetate extracted of Jackfruit with different functional groups in their active sites so, the anticancer properties of this compound have been clarified. Key words: Jackfruit, CNT, anticancer, NMR, DFT, effective compounds like Lignans, Isoflavines and Saponins that are all known for their anti-cancer and anti-aging properties, the Jackfruit helps in destroying cancer- causing free radicals and slows down the degeneration of cells that leads to degenerative diseases. These phytonutrients protect the skin and help to keep it supple and smooth. The potassium in the Jackfruit is found to help in lowering blood pressure and reverses the effects of sodium that causes a rise in blood pressure that affects the heart and blood vessels 6-10 . This helps in preventing heart disease and strokes. Potassium also helps in