Lung cancer is one of the commonest malignant neoplasms all over the world. Lung cancer cells grow due to epidermal growth factor receptors (EGFRs) protein. The Protein- Ligand interaction plays a significant role in structural based drug designing. In the research work Human EGFR was taken as a protein and the commercially available drugs as a ligand(such as Gemzar, Gefitinib, Tarceva).The receptor was docked to the above said drugs and the energy value of the docked drugs are GEMZAR(197), Gefitinib(268), Tarceva(248) using the vega zz docking software. Depending on the energy values the best two drugs namely Gefitinib and Tarceva. An attempt was made to improve the binding efficiency and steric compatibility of the two drugs were chosen. Several modifications were also made to the probable functional groups which were interacting with the receptor molecule. Analogs of this drug molecule were prepared using ACD ChemSketch in MOL format converted to 3D structure using Weblab viewer lite program then it was docked using vega zz docking software. Gefitinib Analog 2(281) and Tarceva Analog 7 (260), were detected with significant energy values and probable lead molecules. The Modified drugs were found to be better than the conventional drugs available.
