Discovery of schinortriterpenoids schisaterpenes O–R from the fruits of Schisandra chinensis via molecular networking

Abstract

Four new schinortriterpenoids (SNTs) (1–4) and six known SNTs (5–10) were isolated from the extract of Schisandra chinensis. The structures and configurations of these compounds were elucidated through a combination of spectroscopic data analysis, NMR calculations, DP4+ analysis, and ECD calculations. Density Functional Theory (DFT) calculations combined with Interaction Region Indicator (IRI), molecular orbitals (MOs) energy gaps, and molecular electrostatic potential (ESP) analysis revealed the electronic properties of compounds 1–4. The neuroprotective effects of all compounds were evaluated against 1-Methyl-4-phenylpyridinium ion (MPP⁺)-induced injury in SH-SY5Y cells. Compounds 1 and 4–9 demonstrated significant neuroprotective activity at a concentration of 50 µM. Western blot analysis revealed that compound 4 exerts its neuroprotective effects by modulating key proteins involved in oxidative stress responses. Molecular docking analysis suggested that the GCLC protein could be a potential target for compound 4.