Integrating UPLC-QTOF-MS Molecular Network and Network Pharmacology to Explore the Chemical Constituents of Solanum Nigrum L. and Its Anti-lung Cancer Mechanism

OBJECTIVE To rapidly analyze and identify the chemical constituents of Solanum nigrum L. by integrating ultrahigh performance liquid chromatography-quadrupole time-of-flight tandem mass spectrometry(UPLC-QTOF-MS) and molecular network technology. To preliminarily explore the mechanism for the treatment of lung cancer by network pharmacology. METHODS UPLC-QTOF-MS was used to detect and analyze the chemical constituents of Solanum nigrum L. in positive and negative ion mode. Meanwhile, the format conversion of spectra was uploaded to GNPS website to build a molecular network and then analyze its chemical composition. In the light of qualitative results, the combination of the network pharmacology and molecular docking was employed to analyze the main targets and pathways of Solanum nigrum L. in the treatment of lung cancer. RESULTS There were 41 and 54 compounds identified and matched by UPLC-QTOF-MS and GNPS, respectively. Among them, 11 compounds intersected. Finally, a total of 84 compounds were identified. As a result, 7 active components were screened out, which were related to 298 non-repeating targets, 1 294 disease targets and 66 intersecting targets. There were 28 signaling pathways, 20 biological processes, 16 cell components and 17 molecular functions obtained by enrichment analysis. The molecular docking results showed that the core targets had strong affinity with the core components. CONCLUSION Integrating UPLC-QTOF-MS/MS and molecular network technology can be used to quickly, comprehensively and systematically analyze the chemical constituents in the whole plant of Solanum nigrum L.. The results of network pharmacology and molecular docking provide the scientific basis for its clinical treatment and pharmacological study.