Synthesis, molecular docking study, and cytotoxic activity of a new group of 1,3,5-triaryl pyrazole derivatives
were be studied. The antiproliferative activity of the final compounds were examined in MCF-7, AGS, HT-29 and
NIH3T3 cell lines by MTT assay, using different concentrations of each compound to determine their IC50 . The cytotoxic
activity of paclitaxel and doxorubicin were evaluated as positive controls. All compounds demonstrated cytotoxic activity
in mentioned cell lines, in a dose dependent manner. Among all, compounds (5j, 5b, and 5d) showed the highest cytotoxicity
in some cancerous cell lines with IC50 less than 5.0 μM. In addition, compound 5g, one of the most potent compounds,
showed an interestingly low cytotoxic effect on NIH3T3 cell line, which is a noncancerous cell line. Together,
our data suggest that the synthesized compounds have a partially selective mechanism of action against cancer cells and
possibly a lower toxic effect on normal cells, making them interesting candidates for synthesis of their new derivatives.
In molecular modeling, study all synthesized compounds were docked in the colchicine-binding site of tubulin α and β
chains and the predicted binding energy was calculated. Our data indicate that these derivatives may present promising
chemotherapeutic agents, possibly targeting microtubules.