Anti-breast cancer potential of fluoro-containing triazole-synthesized hybrid molecules: In-vitro screening and Force Field-based molecular dynamics approach

What is it about?

Herein, synthesized fluoro-containing triazole molecule was chosen for discovery as propitious anti-breast cancer drug using in-vitro and in-silico analyses. A variety of FDA-approved medications, including triazole rings, are used in chemotherapy for breast cancer. Therefore, our fluoro-containing triazole molecule was evaluated by the National Cancer Institute Developmental Therapeutics Program (USA) against 60 human cancer cell lines. At this attempt, we found that the selected molecule showed the highest inhibition against breast cancer cell line named MDA-MB-468. Further, in-silico analysis was utilized to find out the interaction of synthesized compound with the estrogen receptor (1A52) and cytochrome p450 (3EQM) and conducted comparative studies with standard anti-breast cancer drugs like estradiol and anastrozole, as preliminary investigation. According to molecular docking, docked complexes including 1A52-estrazol, 1A52-triazole, 3EQM-anastrazole (Arimidex), and 3EQM-triazole exhibited -9.885, -9.730, -8.557, and -8.538 Kcal/mol binding affinities, respectively. Additionally, the stability of the respective docked complexes was demonstrated using molecular dynamics simulations’ parameters like RMSD, RMSF, MM-GBSA, SASA, and radius of gyration values for each docked complex at 100 ns. Therefore, the aim of the current report is the discovery and development of potent druglike molecules as anti-breast cancer drugs. We conclude that this novel triazole compound exhibits potent antiproliferative activity against human breast cancer and it could provide an alternative therapeutic window for the treatment of human breast cancer.

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