Application of Molecular Docking in Studies on the Binding Mechanism of Three Enzymes with Natural Products

Enzymes play an important role in many biologically relevant processes and are some attractive targets in the therapy and pharmaceutical research. The interaction between drugs and enzymes in vitro might account for a variety of biological processes and has attracted scientists' great interest for several decades. Investigation of the interaction can explore their mechanism of biological activities and provide useful knowledge for optimizing molecular structure of drug, prescriptions and route of administration and it can also provide the information for their bioavailability and bioactivity. In this chapter, the bindings of natural products (including flavionoids and coumarins) with three enzymes, including pepsin, hyaluronidase and acetylcholinesterase, were investigated by fluorescence spectroscopy and molecular docking. The present studies provide direct evidence at a molecular level to understand the mechanism of inhibitory effect of natural products against enzymes.