Virtual screening and assessment of anticancer potential of selenium-based compounds against HL-60 and MCF7 cells.

Ferreira de Queiroz, Ericka Fernanda; de Sousa Luis, José Alixandre; Sousa Dantas, Diego de; Pereira Arruda, Lúcia Cristina; Bento da Silva, Ellen Cordeiro; de Sousa Silva, João Manoel; da Silva Souza, Helivaldo Diogenes; Costa Barros, Renata Priscila; de Mascena Costa, Luciana Amaral; de Athayde Filho, Petrônio Figueiras; Scotti, Luciana; Scotti, Marcus Tullius; Gomes Filho, Manoel Adrião

Aim: Selenium-based compounds have antitumor potential. We used a ligand-based virtual screening analysis to identify selenoglycolicamides with potential antitumor activity. Results & Conclusion: Compounds 3, 6, 7 and 8 were selected for in vitro cytotoxicity tests against various cell lines, according to spectrophotometry results. Compound 3 presented the best cytotoxicity results against a promyelocytic leukemia line (HL-60) and was able to induce cell death at a frequency similar to that observed for doxorubicin. The docking study showed that compound 3 has good interaction energies with the targets caspase-3, 7 and 8, which are components of the apoptotic pathway. These results suggested that selenium has significant pharmacological potential for the selective targeting of tumor cells, inducing molecular and cellular events that culminate in tumor cell death.