Synthesis and Anticancer Evaluation of Lawsone bound triazoles

Abstract Herein we report a new series of small triazole hybrid molecules from a naturally occurring orange pigment called lawsone using click protocol. Further, the synthesized compounds were screened for their potent anticancer activity against human tumor cell lines i. e., HeLa, A‐549, HepG2 and HEK‐293. Among the synthesized compounds, 5 d , 5 h and 5 i (5 h being the most potent among these compounds) have manifested significant anticancer activity by triggering apoptosis almost similar to that of standard drug cisplatin. Molecular docking studies (MDS) of 5 h against EGFR (Epidermal Growth Factor Receptor) protein revealed that there were significant interactions between the drug and receptor and thus 5 h is able to inhibit the EGFR action. The free energies calculated from MDS were in good agreement with the observed IC 50 values. Additionally, the ADMET calculations for Druglikeness of active compound ( 5 h ) yielded favourable results.