Comparative molecular docking and toxicity between carbon-capped metal oxide nanoparticles and standard drugs in cancer and bacterial infections

Abstract

Introduction: Nanoparticles (NPs) are of great interest in the design of various drugs due to their high surface-to-volume ratio, which result from their unique physicochemical properties. Because of the importance of examining the interactions between newly designed particles with different targets in the case of various diseases, techniques for examining the interactions between these particles with different targets, many of which are proteins, are now very common.
Methods: In this study, the interactions between metal oxide nanoparticles (MONPs) covered with a carbon layer (Ag₂O₃, CdO, CuO, Fe₂O₃, FeO, MgO, MnO, and ZnO NPs) and standard drugs related to the targets of Cancer and bacterial infections were investigated using the molecular docking technique with AutoDock 4.2.6 software tool. Finally, the PRO TOX-II online tool was used to compare the toxicity (LD₅₀) and molecular weight of these MONPs to standard drugs.
Results: According to the data obtained from the semi flexible molecular docking process, MgO and Fe₂O₃ NPs performed better than standard drugs in several cases. MONPs typically have a lower 50% lethal dose (LD₅₀) and a higher molecular weight than standard drugs. MONPs have shown a minor difference in binding energy for different targets in three diseases, which probably can be attributed to the specific physicochemical and pharmacophoric properties of MONPs.
Conclusion: The toxicity of MONPs is one of the major challenges in the development of drugs based on them. According to the results of these molecular docking studies, MgO and Fe₂O₃ NPs had the highest efficiency among the investigated MONPs.

Keywords: Metal oxide nanoparticle, Molecular docking, Virtual screening, Computer-aided drug design, Bacterial infection