The results retrieved from molecular docking and MD simulation studies has been closely comparable to the biological activity of compound 4a, 4c and 4f Compound 4c showed the promising anticancer activity against EGFR (IC50 18.35 ± 1.25 μM) and A549 cancer cell line (IC50 10.74 ± 0.40 μM) as lead compound, which showed similar interactions and also duration of interaction as erlotinib i.e. 96% and 97% respectively as compared to the compound 4a and 4f in the MD simulation followed by the molecular docking. Here, EGFR is linked to cancer.