Molecular Interactions Between ZnO Nanoparticles and Liver Target Proteins Revealed by Molecular Docking Method

The aquatic environment is particularly at risk of exposure to ENPs, as it acts as a sink for most environmental contaminants. That is why there is also an urgent need for the advancement of tools and techniques that can accurately quantify and visualize uptake of nanoparticles into biological tissues. The article focuses on modeling and visualizing nano- and micro-particles created by underwater welding in seawater from the Ajax Bay water area in the Sea of Japan. The study includes visualization of these particles and defense mechanisms of living organisms against the invasion of anthropogenic particles. Interactions between proteins and nanoparticles were modeled using the molecular docking method with AutoDock software (version 4.20). The paper presents findings from an in silico study on the molecular interactions between ZnO nanoparticles (1, 2, and 2.5 nm in size) and liver target proteins ALDOB, HAO1, KNG1, and RDH16. The study demonstrates the formation of stable nanoparticle-protein complexes with binding energies that range from − 11.85 to − 4.35 kcal/mol. For complexes of nanoparticles with ALDOB, HAO1, and KNG1 proteins, there is a classical trend of increased affinity with increasing nanoparticle size. However, for the RDH16 enzyme, there is a contradictory trend which is not supported by experimental data. The potential biochemical impacts of the studied nanoparticles are discussed. The predicted protein-nanoparticle complexes may aid in the investigation of pathophysiological models of cytotoxicity.