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Design, Synthesis, Spectroscopic Analysis, and In Silico Molecular Docking Study of Novel Azo Compounds as Potential
Zainab Y Kadhim1, Hasanain Gomhor J Alqaraghuli2, Ali Y Naoom2
1College of Veterinary Medicine, Al-Muthanna University, Samawah 66001, Iraq.
Introduction:
The aim of this study was to synthesize novel bioactive azo compounds and investigate their anti-triple-negative breast cancer and antioxidant properties using in vitro and in silico approaches.
Methods:
The structures of the synthesized azo derivatives were confirmed using FT-IR, NMR (¹H and ¹³C), EIMS spectroscopy, TGA, and CHN analyses. The anticancer activity of the azo compounds was evaluated using both TNBC cells (MDA-MB-231) and non-tumorigenic cells (MCF-10A). Molecular docking experiments were conducted to improve our understanding of how the azo compounds interact with and bind to the EGFR receptor. Additionally, antioxidant activity and hemolysis studies were performed.
Results:
The IC₅₀ values (μg/mL) for MDA-MB-231 cell viability following treatment with AZ1, AZ2, AZ3, AZ4, and adriamycin were 31.2, 18.4, 32.6, 37.7, and 20.1, respectively. However, the synthesized compounds exhibited low toxicity toward MCF-10A cells at concentrations of 50 μg/mL or less, with cell viability remaining above 80%. The IC₅₀ values (μg/mL) for the DPPH● scavenging activities of compounds AZ1, AZ2, AZ3, and AZ4, as well as ascorbic acid, were 94.79, 66.32, 134.2, 148.79, and 46.76, respectively.
Discussion:
The azo compound AZ2 effectively inhibits MDA-MB-231 cell proliferation due to its strong affinity for the EGFR receptor, which is known to be overexpressed in TNBC cells, as confirmed by docking studies.
Conclusion:
The positive results of the hemolysis study indicate that these compounds are hemocompatible with hRBCs at the concentrations used in this study. This finding makes AZ2 a promising candidate for use as an anti- TNBC agent.
