Spectro-Analytical, Antimicrobial, Cytotoxic and Molecular Docking Studies Of 1,2,3-Triazole Derivatives Synthesized Using Click Chemistry

In the present study, a series of novel 1,2,3-triazole derivatives (5a–5l) was synthesized and evaluated for their biological activities. The synthetic approach involved the diazotization of aryl amines, followed by azidation to generate aryl azides, which were then subjected to Cu(I)-catalyzed azide-alkyne cycloaddition (CuAAC) with propargylated intermediates. The resulting compounds were screened for cytotoxicity against MCF-7, PC-3, and HeLa cancer cell lines usingthe MTT assay. Additionally, antibacterial and antifungal properties were assessed using the disc diffusion method against selected bacterial and fungal strains. Molecular docking studies were conducted using PyRx software to evaluate binding affinities of the synthesized compounds with a relevant target protein, and ligand–protein interactions were visualized using PyMOL and Discovery Studio Visualizer. The combined results from biological evaluations and in silico docking suggest that the triazole hybrids under study possess promising cytotoxic and antimicrobial activity, highlighting their potential as lead candidates for further therapeutic development.