Interaction of Fe2O3 and Fe3O4 Nanoparticle with Pathogenic Bacteria: A In-silico Molecular Mechanism Study

Abstract

Magnetic materials like iron, nickel, and cobalt have been a subject of interest among the scientific and research community for centuries. Owing to their unique properties, they are prevalent in the mechanical and electronic industries. In recent times, magnetic materials have undeniable applications in biotechnology and nanomedicine. Bacteria like Salmonella enterica, Clostridium botulinum, Bacillus subtilis, etc, pose a hazard to human health and livestock. This ultimately leads to huge yields and economic losses on a global scale. Antimicrobial resistance has become a significant public health concern in recent years, with the increasing prevalence of drugresistant infections posing a significant threat to global health. Many coherent studies have successfully reported magnetic metal oxide nanoparticles to be highly selective, specific, and effective in neutralizing pathogens through various mechanisms like cell membrane disruption, direct contact-mediated killing, or by generating Reactive Oxygen Species (ROS) and numerous costimulatory and inflammatory cytokines. Therefore, we explored the inhibitory effects of iron oxide nanoparticles (NPs) on various pathogenic bacteria via an in-silico approach. This method helped us to understand the active sites where the iron oxide NPs bind with the bacterial proteins. The 3D crystal structures of all the pathogenic proteins of Streptococcus pneumoniae, Pseudomonas aeruginosa, Vibrio cholerae, Salmonella enterica, Shigella flexneri, Clostridium botulinum and nanoparticles (Fe2O3 and Fe3O4) under study were downloaded from RCSB PDB and ChemSpider official websites respectively. It was followed by the in-silico molecular Docking using PyRx and AutoDock Vina and analyzed on LigPlot. This study interprets the efficacy of the Fe2O3 and Fe3O4 nanoparticles against all the test bacteria. At the same time, Fe2O3 and Fe3O4 formed the most stable complexes with cholera enterotoxin subunit B and lectin II (PA-IIL) mutant S23A of Pseudomonas aeruginosa, respectively. As in this era of AMR, researchers have been exploring alternative strategies to combat bacterial infections, including using magnetic nanoparticles as a potential treatment. They possess unique physical and chemical properties that make them attractive candidates for antimicrobial therapy, including their ability to penetrate bacterial biofilms and selectively target pathogenic bacteria while leaving healthy cells unharmed. This study examined the inhibitory effects of iron oxide (magnetic) nanoparticles, namely Fe2O3 and Fe3O4, on various bacterial proteins involved in cell-to-cell interactions and pathogenesis.