Understanding the role of bio molecular dynamics in cellular processes leading to human diseases and the ability to rationally manipulate these processes is of fundamental importance in scientific research. Lung cancer occurs when a malignant (cancerous) tumor grows inside the lungs, in structures such as the bronchi (small tubes that connect the windpipe to the inner surfaces of the lungs where gas transfer takes place). GNB2L2 is identified as the potential target and modeled using Swiss prot and Modeler. The 3D structure of protein is taken for predicting active site, cavities and flexibility. The de novo drugs such as Melatonin + caffine, Benzamide + aspirin, Camptothecin + sodium, Cardamonin +aspirin are designed and validated based on ADME properties, drug likeness score and drug toxicity. Then the designed ligands are docked with target using patch dock server, which shows that the modified ligands have better binding drug target than the existing ligands with low energies. More generally, the protocol described in this project work can be included in a drug discovery pipeline in an effort to discover novel drug leads with desired safety profiles, and therefore accelerate the development of new drugs.