Inverse molecular docking reveals a novel function of thymol: Inhibition of fat deposition induced by high?dose glucose in <i>Caenorhabditis elegans</i>

As a natural product isolated from thyme oil in thyme, thymol (2-isopropyl-5-methylphenol) harbors antiviral, antioxidant, and other properties, thus could be potentially used for the treatment of various diseases. However, function has not been comprehensively studied. Here, we applied an inverse molecular docking approach to identify unappreciated functions thymol. Potential targets humans were identified by server DRAR-CPI, interest then assessed GO KEGG pathway analysis. Subsequently, homologous proteins these Caenorhabditis elegans Blast tool, their three-dimensional structures achieved using Swiss-Model workspace. Interaction between targeted worms was verified AutoDock 4.0. Analyses revealed that involved glycolysis/gluconeogenesis fatty acid degradation pathways. To verify activity on lipid deposition vivo, C. model established. The content nematodes induced high-dose glucose determined Oil Red O Nile staining, gene expression qRT-PCR. results showed might lead acceleration ?-oxidation upregulating cpt-1, aco, fabp, tph-1, causing descent nematodes. Our findings indicated chronic metabolic diseases associated with increased deposition.