Design, Synthesis, Anticancer Evaluation and Molecular Docking Study of Novel 4 <i>H</i> ‐Chromene‐7‐Azaindole‐1,2,3‐Triazole Hybrids

Abstract A novel library of 4 H ‐chromene‐7‐azaindole‐1,2,3‐triazole hybrids (6 a‐n) utilizing 1‐(prop‐2‐yn‐1‐yl)‐1H‐pyrrolo[2,3‐b]pyridine‐3‐carbaldehyde, 5,5‐dimethylcyclohexane‐1,3‐dione and malononitrile as precursors involving multicomponent synthesis and click chemistry reactions. The title compounds were screened for their invitro anticancer activity against human breast adenocarcinoma (MCF‐7), human cervical cancer (HeLa) and prostate cancer (DU‐145) cells by using Doxorubicin as standard reference. The activities of all compounds could be more effecting against HeLa cells. Compound 6 g with 3‐nitro substitution on phenyl ring displayed outstanding activity against all three cell lines with IC 50 value of 6.67±0.39 μM (MCF‐7), 4.49±0.32 μM (HeLa) and 10.38±0.42 μM (DU‐145) than reference drug. The compound 6 h with methyl group in ortho position of phenyl ring showed best activity with IC 50 value of 7.32±0.62 μM, 6.87±0.33 μM and 15.40±0.60 μM against MCF‐7, HeLa and DU‐145 cells respectively. Performed molecular docking study against crystal structure of EGFR obtained favorable binding interactions showing consistency with experimental results.