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

Abstract

This research investigated the synthesis of a polycarbazole–copper oxide nanocomposite via in situ 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, Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus). Additionally, computational modeling (molecular docking) was performed to understand how these materials might interact with FabI and FabH enzymes, which are crucial for bacterial fatty acid synthesis in both E. coli and S. aureus. 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 E. coli and S. aureus, 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.