Mechanosynthesis and computational studies of new imidazole-based selenium adducts as potential anticancer agents...

Area of Science:

• Medicinal Chemistry
• Organic Synthesis
• Cancer Research

Background:

• Selenium compounds are recognized for their diverse biological activities, including anticancer properties.
• Imidazole derivatives have shown promise as scaffolds for developing novel therapeutic agents.
• Developing new anticancer drugs with improved efficacy and selectivity remains a critical challenge in oncology.

Purpose of the Study:

• To design and synthesize novel imidazole-based selenium adducts.
• To evaluate the in vitro anticancer potential of these compounds against human prostate cancer (PC3) and cervical cancer (HeLa) cell lines.
• To explore the structure-activity relationships of these selenium adducts.

Main Methods:

• Synthesis of three imidazole-based selenium adducts (C1, C2, C3) using a mechanochemical approach under solvent-free conditions.
• Characterization of synthesized compounds using elemental analysis and various spectroscopic techniques (UV-Vis, FT-IR, 1H-NMR, 13C-NMR).
• Anticancer activity evaluation using MTT assays to determine cytotoxicity against PC3 and HeLa cell lines, and normal cells.

Main Results:

• The synthesized selenium adducts exhibited higher cytotoxicity against cancer cell lines compared to normal cells.
• Compound C3 demonstrated significant anticancer potential against both PC3 and HeLa cell lines, with IC50 values of 5.75 ± 0.21 µM and 7.86 ± 0.12 µM, respectively.
• The anticancer potency of the selenium adducts was found to be greater than their corresponding azolium salts.

Conclusions:

• The novel imidazole-based selenium adducts possess significant anticancer properties.
• Compound C3 is a promising candidate for further development as an anticancer agent.
• Theoretical studies, including molecular docking and DFT analysis, support the experimental findings and the potential of these selenium adducts as anticancer agents.