Designing Potent Anti-Cancer Agents: Synthesis and Molecular Docking Studies of Thieno[2,3-][1,2,4]triazolo[1,5-]pyrimidine Derivatives.

A new series of thieno[2,3-][1,2,4]triazolo[1,5-]pyrimidines was designed and synthesized using readily available starting materials, specifically, -enaminoester. Their cytotoxicity was screened against three cancer cell lines, namely, MCF-7, HCT-116, and PC-3. 2-(4-bromophenyl)triazole and 2-(anthracen-9-yl)triazole afforded excellent potency against MCF-7 cell lines (IC = 19.4 ± 0.22 and 14.5 ± 0.30 μM, respectively) compared with doxorubicin (IC = 40.0 ± 3.9 μM). The latter derivatives and were further subjected to in silico ADME and docking simulation studies against EGFR and PI3K and could serve as ideal leads for additional modification in the field of anticancer research.