Synthesis, Characterization, Cytotoxic Evaluation on MCF-7 Breast Cancer Cells, and Theoretical Studies of Novel 1,2,3-Triazoles
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Abstract
The present study aims to synthesize, characterize, and evaluate the cytotoxic effects of novel 1,2,3-triazole derivatives (1-5) on MCF-7 breast cancer cells. Their theoretical studies were performed using DFT and docking computations. New five 1,2,3-triazole derivatives (1-5) were synthesized using different azide and maleimide moieties. The structural authenticity of the target compounds was elucidated using various analytical techniques, including 1H and 13C-NMR, FTIR, and mass spectra. By applying an MTT method, the synthesized triazoles was assessed to determine their cytotoxicity toward MCF-7 breast cancer cell line. DFT and molecular docking computations were applied to evaluate physicochemical properties and predict the potential interactions of the active compounds with relevant biological targets, respectively. Among the synthesized triazoles, compound 5 exhibited high activity towards the MCF-7 cell line with IC50 value of 5.03 µM compared to doxorubicin (a standard drug), whose IC50 value was 3.16 µM. Other derivatives 1-4 showed moderate activity with IC50 values of 82.45, 316.81, 328.48, and 348.34 µM, respectively. The molecular docking results showed that compound 5 has efficient interactions with breast cancer proteins (5KCV, 3ERT, and 4FX3), with low values of binding energy and RMSD. The experimental and theoretical findings suggest that the synthesized 1,2,3-triazole derivatives hold potential as effective agents in breast cancer therapy, and they are highly recommended to be a promising anti-breast cancer agent.
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