Design, Synthesis and Molecular Docking of Chalcone Derivatives as Potential Anticancer Agents

Twenty derivatives of chalcones were synthesized and their anticancer activities were estimated against both breast and liver cancer besides two human normal cell lines. Out of our candidates, there were five compounds 3 b, 3 d, 3 h, 7 and 10 b that revealed a broad superlative antitumor activity against both HepG2 and MCF7 cell lines. Surprisingly, 3 h showed the most powerful anticancer activity (GI(50)=5.43 +/- 0.170 mu M for MCF7 and GI(50)=1.80 +/- 0.50 mu M for HepG2) and displayed the most effective inhibition activity on tubulin with IC50=4.51 +/- 0.13 mu M. 3 h exerted low toxicity toward both normal human, Hs371.T and AML12, cell lines. 3 h revealed arrest of cell cycle at G2/M and induced apoptosis compared to control cells. Docking study of all newly derivatives was achieved to decide the preeminent binding mode. Generally, the outcome of the docking study showed that 3 h had better binding mode.

Automated summary

Twenty derivatives of chalcones were synthesized and evaluated for their anticancer activities, with five compounds showing broad antitumor activity against breast and liver cancer cell lines. Compound 3 h exhibited the most powerful anticancer activity and effective inhibition on tubulin, with low toxicity towards normal human cell lines. The docking study revealed that 3 h had the best binding mode among all the derivatives.