The synthesis of some novel 4‐azaindole‐1,2,4‐oxadiazole hybrids (5 a–5 q) from the reaction between 1H‐pyrrolo[3,2‐b]pyridine‐3‐carbonitrile and readily available aromatic carboxylic acids using was described herein. All these hybrids were evaluated for their in vitro anticancer activity against three human cancer cell lines namely A375 (melanoma), MCF7 (breast) and A549 (lung) using MTT assay and outcomes revealed that three compounds like 5 c, 5 f and 5 m displayed superior inhibitory activities against all the cell lines than the standard. In those, predominantly, the compound 5 m showed outstanding activity in MCF‐7 cell line possessing IC50 values 0.48 μM. In addition, the in silico studies of three potent compounds 5 c, 5 f and 5 m were carried out to identify the interactions against EGFR receptor and found that the energy calculations were in good agreement with the obtained IC50 values. Furthermore, the compounds 5 c, 5 f and 5 m exhibited promising inhibitory activity against tyrosine kinase EGFR. Among them, the compounds 5 f and 5 m displayed superior activity against tyrosine kinase EGFR when compared with the standard Erlotinib.

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Herein, we described the synthesis of some new aromatic amides of 4β‐imidazolopodophyllotoxin (6 a–p) and their anticancer evaluation against four human cancer cell lines like MCF‐7 (breast), A549 (lung), Hela (cervical) and DU‐145 (prostate). Out of all, compounds 6 d, 6 e, 6 g, 6 i, 6 j, 6 l, 6 n and 6 o were found to be active with IC50 values in the range of 0.59‐10 μM. Specifically, compound 6 o showed greater potency against all the cell lines than the standard etoposide. Predominantly, compounds 6 e, 6 j and 6 o observed to be 3 to 4 times more potent against DU‐145 than the standard. The molecular docking studies of three active compounds 6 e, 6 j and 6 o on target protein DNA topoisomerase II were also conducted and found that binding affinity and free energies obtained were in good covenant with the corresponding IC50 values. Finally, the results of in silico ADMET revealed that, compounds 6 e, 6 j and 6 o have shown 100 % intestinal absorption and none of them exhibited AMES and hepato toxicity.