"Overweight and obesity are common health problems in modern society, particularly in
developed countries. Excessive body mass has been linked to numerous diseases, such as
cardiovascular diseases, diabetes, and cancer. Fat mass and obesity-associated protein (FTO)
activity have direct impact on food intake and results in obesity. Inhibition of FTO activity
may cause weight loss and reduce obese-linked health risks. We investigated the potential weight loss effects of traditional Chinese medicine (TCM), particularly by inhibiting
FTO functions. Molecular docking was performed to screen TCM compounds from TCM
Database@Taiwan (http://tcm.cmu.edu.tw). Three candidates were identified that contained
either a tetrahydropyridine group or potent electronegative phenol group in the structure
scaffold. Molecular dynamics simulation analysis of the docking poses of each complex
indicated stabilizing trends in the protein-ligand complex movements. In addition, the number of hydrogen bonds increased throughout the 20ns simulation. These results suggest that
these TCM candidates could be potential FTO inhibitors through competitive inhibition."
