Abstract
Essential oils not only exhibit numerous effects on human mental and physical states, but also on pathogens in infectious diseases; However, the molecular mechanism of the in vivo actions of essential oils' chemical compounds has not yet been investigated. In this study, we aimed to investigate the antibacterial functions of chemical compounds in essential oils against two major infectious disease pathogens, Mycobacterium and Staphylococcus, using various chemoinformatics methods. We performed docking simulations using 343 structures of chemical compounds in commonly used essential oils and 50 structures of drug target proteins in the two bacterial strains. Based on the simulation results, we selected 23 essential oils that contained potential antibacterial chemical compounds. We evaluated these essential oils to check if they exhibit antibacterial activity against Mycobacterium and Staphylococcus. Six essential oils exhibited antibacterial activity against one or both bacterial strains. Specific combinations of particular essential oils also exhibited strong synergistic antibacterial effects. Furthermore, seven purified compounds proposed both by experimentation and the docking simulations exhibited antibacterial activity on one or both bacterial strains, and combinations of these compounds exhibited strong synergistic antibacterial activity. We also predicted binding models of the active chemical structures with the drug target proteins. These results suggest that the application of chemoinformatics to the study of essential oil functions is useful for understanding their actions at the molecular level.
