Target discovery of chlorogenic acid derivatives from the flower buds of Lonicera macranthoides and their MAO B inhibitory mechanism.

Chlorogenic acids (CGAs), exhibiting health benefits in many foods, also played an important role for their broad bioactive properties in nature. Obtaining more diverse CGAs was helpful to discover their potential edible and medical value. In this study, 11 CGAs, including four new (1-4) and seven known compounds (5-11), were obtained from the flower buds of Lonicera macranthoides Miq.-Hazz. The possible targets of all isolated CGAs were predicted using the ligand-based reverse screening and compound-target network, suggesting that MAO B (monoamine oxidase B) was the primary target of these CGAs. Subsequently, 7 out of 11 CGAs were confirmed to possess inhibitory effects by in vitro assay. The detailed interaction mechanism between compound and MAO B was also announced by molecular docking and molecular dynamics simulation.