Exploration on the chemical essence of key substances affecting the quality difference of Gardenia jasminoides Ellis: A new cascade strategy for tracing the superior raw origin of homologous materials of both medicine and food

Abstract

Gardenia jasminoides Ellis (GJE) is an exceptionally ornamental evergreen plant with both edible and medicinal properties. The quality, medicinal, and edible value of GJE varies in the market and during clinical translation stages due to differences in the origin environment and extraction processes. To ensure the intrinsic quality of GJE and explore the chemical essence that affects its quality, we have developed a rapid, effective, and comprehensive cascade strategy combining quantum chemistry and fingerprint-based chemometrics. The characteristic fingerprints of the water extracts of GJE (W-GJE) and ethanol extracts of GJE (E-GJE) were established, identifying 24 common peaks in W-GJE and 21 common peaks in E-GJE. Moreover, we successfully screened and measured 5 quantitative markers. The variances in energy levels of key characteristic substances' frontier molecular orbitals reveal the chemical essence underlying their medicinal effects. Furthermore, there are certain variations in the content of the 5 key substances among different samples, indicating the influence of origin and extraction processes on GJE. Additionally, it was calculated that the optimal origin for E-GJE is Fujian, and for W-GJE is Jiangxi. The origin discrimination function equation achieved an accuracy rate exceeding 91 % when tracing GJE from unknown sources. These results demonstrate that the selected 5 key components, based on their chemical essence properties, enable comprehensive quality control of GJE, offering potential applications for tracing the superior raw origin of medicinal-food homologous materials.