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A new series of theophylline analogues containing 1,2,3-triazoles with different amide groups () has been designed and synthesized, and their biological activities have been evaluated as potential anticancer agents. The anticancer activities of the synthesized compounds were studied in four cancer cell lines lung (A549), colon (HT-29), breast (MCF-7) and melanoma (A375). Furthermore, these compounds were screened for computational ADME and Lipinski's analysis followed by molecular docking and binding energy calculations against the various therapeutic targets involved in cell proliferation. The results demonstrate that compounds ,, and have pivotal anticancer activity. Among these, compounds and have significant cytotoxic activity in all three cell lines; the docking studies also reveal that compounds, and have good dock scores, binding affinities and binding energies towards human epidermal growth factor receptor 2. This is the first report to demonstrate theophylline hybrids containing 1,2,3-triazoles as potential anticancer agents.

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Here, we demonstrate on the design and synthesis of novel pyrazine containing 1,2,3‐triazole derivatives (7a, 7b, 7c, 7d, 8a, 8b, 8c, 8d, and 12a, 12b, 12c, 12d) using various chemicals, bases, and catalysts synthesized with excellent yields (78–92%) as described in the procedures. The development of this methodology is simple, efficient, and easier to handle; milder reaction conditions and higher selectivity under versatile coupling reagent useful for both amide and ester bond formations have also been developed. The synthesis of amide coupling derivatives prepared by (6a, 6b, 6c, 6d) was coupled with N‐ethylpiperazine to afford (7a, 7b, 7c, 7d) and morpholine to afford (8a, 8b, 8c, 8d) by using 1‐[Bis(dimethylamino)methylene]‐1H‐1,2,3‐triazolo[4,5‐b]pyridinium 3‐oxid hexafluorophosphate (HATU) and N,N‐diisopropylethylamine (DIPEA) in dichloromethane at room temperature for 10 h. The derivatives (6a, 6b, 6c, 6d) were coupled with alcohol (11) by using N,N′‐dicyclohexylcarbodiimide and 4‐dimethylaminopyridine in dichloromethane (DCM) at room temperature for 16 h to give final compounds (12a, 12b, 12c, 12d). In silico docking approach has been applied to these compounds to screen their efficacy against selected drug targets of cancer and diabetes. The docking approach may facilitate the prediction of activity profile for future experimental findings.

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