Metabolome profiling and molecular docking analysis revealed the metabolic differences and potential pharmacological mechanisms of the inflorescence and succulent stem of Cistanche deserticola.

Cistanche deserticola is an endangered plant used for medicine and food. Our purpose is to explore the differences in metabolism between inflorescences in non-medicinal parts and succulent stems in medicinal parts in order to strengthen the application and development of the non-medicinal parts of C. deserticola. We performed metabolomics analysis through LC-ESI-MS/MS on the inflorescences and succulent stems of three ecotypes (saline-alkali land, grassland and sandy land) of C. deserticola. A total of 391 common metabolites in six groups were identified, of which isorhamnetin O-hexoside (inflorescence) and rosinidin O-hexoside (succulent stems) can be used as chemical markers to distinguish succulent stems and inflorescences. Comparing the metabolic differences of three ecotypes, we found that most of the different metabolites related to salt-alkali stress were flavonoids. In particular, we mapped the biosynthetic pathway of phenylethanoid glycosides (PhGs) and showed the metabolic differences in the six groups. To better understand the pharmacodynamic mechanisms and targets of C. deserticola, we screened 88 chemical components and 15 potential disease targets through molecular docking. The active ingredients of C. deserticola have a remarkable docking effect on the targets of aging diseases such as osteoporosis, vascular disease and atherosclerosis. To explore the use value of inflorescence, we analyzed the molecular docking of the unique flavonoid metabolites in inflorescence with inflammation targets. The results showed that chrysoeriol and cynaroside had higher scores for inflammation targets. This study provides a scientific basis for the discovery and industrialization of the resource value of the non-medicinal parts of C. deserticola, and the realization of the sustainable development of C. deserticola. It also provides a novel strategy for exploring indications of Chinese herb.