GC-MS, LC-MS, and network pharmacology analysis to investigate the chemical profiles and potential pharmacological activities in flower buds and flowers of Lonicera japonica Thunb

Lonicera japonica Thunb. (L. japonica) is an edible-medicinal herb. While the flower buds of L. japonica are commonly utilized for medicinal purposes, the flowers are often overlooked. However, it has been discovered that the flowers contain higher levels of certain active compounds compared to the flower buds. Despite this finding, there have been no reports on the potential differences in pharmacological efficacy between these compounds. Utilizing results from GC-MS and LC-MS, a total of 335 differential compounds were identified, of which 247 complied with Lipinski's Rule of Five concerning medicinal properties. Among these, 101 compounds were upregulated in the flower buds, while 146 compounds were upregulated in the flowers. Network pharmacology analysis revealed that the upregulated compounds from the flower buds and flowers targeted 143 and 185 core targets, respectively, with 116 being duplicates. The core target proteins among the duplicate targets were primarily involved in pathways related to cancer, lipid and atherosclerosis, hepatitis B, proteoglycans in cancer, and Alzheimer's disease. Meanwhile, the hub target proteins upregulated in the flowers enriched distinct pathways associated with human T-cell leukemia virus 1 infection, focal adhesion, the thyroid hormone signaling pathway, and fluid shear stress and atherosclerosis. Molecular docking results indicated that the upregulated compounds exhibited strong binding affinity to the core targets. This study provides insights into the differences in active components between the medicinal (flower buds) and non-medicinal (flowers) raw materials predicting the mechanisms of action of these active components and establishing a basis for the more rational utilization of L. japonica flowers.