<i>In situ</i> synthesis and characterization of polycarbazole–copper oxide (PCz–CuO) nanocomposite: investigating superior antibacterial performance and FabI/FabH docking interactions

This research investigated the synthesis of a polycarbazole-copper oxide nanocomposite <i>via in situ</i> oxidative polymerization. Various techniques were employed to characterize the structural and morphological properties of both PCz and PCz-CuO. The study evaluated the bactericidal potential of PCz and PCz-CuO against two common pathogens, <i>Escherichia coli</i> (<i>E. coli</i>) and <i>Staphylococcus aureus</i> (<i>S. aureus</i>). Additionally, computational modeling (molecular docking) was performed to understand how these materials might interact with <i>FabI</i> and <i>FabH</i> enzymes, which are crucial for bacterial fatty acid synthesis in both <i>E. coli</i> and <i>S. aureus</i>. The results showed that PCz-CuO was more effective at killing both bacterial strains compared to pure PCz. The inhibition zones observed in the agar well diffusion method were larger for PCz-CuO (4.2-16.2 mm and 4.5-17.1 mm for <i>E. coli</i> and <i>S. aureus</i>, respectively) compared to PCz (3.4-14.5 mm and 3.5-15.2 mm). Docking simulations provided insights into possible binding interactions between the synthesized materials and the target enzymes. The results are consistent with a potential for inhibitory activity, which may help explain the observed differences in antibacterial behavior. Overall, this study demonstrates the potential of PCz-CuO as an antibacterial agent and highlights the complementary role of molecular docking in guiding further mechanistic studies.