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Design, synthesis, and modelling study of new 1,2,3-triazole/chalcone hybrids with antiproliferative action as EGFR inhibitors.

A novel series of 1,2,3-triazole/chalcone hybrids 6a-n was designed and synthesized using a molecular hybridization approach in order to develop a new cytotoxic agent capable of targeting EGFR and/or BRAF. The antiproliferative effect of the novel hybrids was investigated against four cancer cells using doxorubicin as a reference. Hybrids 6a, 6d, 6f-h, and 6n have the highest antiproliferative activity (IC50 values 0.95-1.80 μM) compared to doxorubicin (IC50 1.14 μM). The most potent antiproliferative derivative, compound 6d, was also the most potent EGFR inhibitor with an IC50 of 0.09±0.05 μM, which is comparable to the reference Erlotinib (IC50 = 0.05±0.03 μM). 6d has modest BRAF inhibitory action with an IC50 of 0.90±0.10 μM. The findings were also related with molecular docking studies, which provided models of strong interactions with EGFR-TK domain for the inhibitors. In cell cycle analysis, hybrid 6d caused a cell cycle arrest at the G1 transition phase.