Research of chemical profile and traditional efficacy of Paris polyphylla var. yunnanensis based on fingerprint technologies with chemometrics and network pharmacology

Paris polyphylla var. yunnanensis (Franch.) Hand.-Mzt. (PPY) is a precious medicinal plant with the effects of clearing heat and removing toxins, resolving swelling and alleviating pain. The growth of PPY is susceptible to environmental factors, which leads to different accumulation of metabolites and consequently results in differences in efficacy. The chemical information of 7–8-year-old PPY from 6 production areas in Yunnan Province was analyzed from an overall to a local perspective using Fourier transform infrared (FT-IR) spectroscopy and targeted metabolomics, and the influence of environmental factors on the accumulation of metabolites was investigated. By integrating network pharmacology, molecular docking, and molecular dynamics simulations, the traditional efficacy and mechanism of action of PPY were analyzed based on common metabolites and differential metabolites (DMs), respectively. The results indicate that NOS2 and STAT1 are important targets for the traditional therapeutic effects of PPY; Gracillin, polyphyllin H, diosmetin, and isorhamnetin-3-O-neohespeidoside, among others, are not only important components that regulate multiple targets, but also compounds associated with differences in efficacy. The combination of FT-IR and partial least squares regression (PLSR) model has verified the feasibility of predicting the functional association components. The strategy of combining chemical composition analysis with network pharmacology facilitates research into the traditional efficacy of PPY and aids in understanding the reasons for efficacy variations, thereby providing a theoretical basis for further elucidating the traditional efficacy of PPY.