DFT calculations provide significant informations on stable geometry, vibrational tendency, interaction behavior, reactive nature and possible local reactive sites of a molecular system. The local reactivity descriptors pave the understanding towards the interaction between biologically privileged molecular systems, and establish the correlation between the biological system and material science which leads to the search of new pharmaceutical compounds and effective drug designing …show more content…
Cancer causes genetic damage to DNA and epigenetic changes which affect the normal functions of the cell such as programmed cell death (apoptosis), cell proliferation and DNA repair. Lung cancer causes the most common cancer related deaths in male among other types of cancers. Surgical removal of a tumor in an early stage of disease may be a best option to cure. However, the lung cancer symptoms are diagnosed in a very later stage of most people and the cancer has already spread to nearby regions. On the other hand, treatment can often slow down the progress of the cancer. Especially, the inhibitors of epidermal growth factor receptor (EGFR) play a vital role in disease management and lung cancer treatment [17,18]. Recently, pyridones were reported as highly selective, noncovalent inhibitors against EGFR [19], which gives a promising focus on the development of new drugs containing heterocyclic ring structure towards the lung cancer treatment. Prompted by these results, the anticancer activity of the title molecule was carried out. In general, healing cancer is a tedious task due to the side effects of drugs on the normal cells and makes some other abnormalities in our body. Hence, finding the suitable drug targets is a key task in the treatment of cancers to enhance the efficacy of the drugs on cancer cells. Molecular docking is a key tool in computer-assisted