Identification of the constituents and the cancer-related targets of the fruit of Solanum nigrum based on molecular docking and network pharmacology.

Abstract The fruit of Solanum nigrum (FSN) exhibited a variety of biological activities. However, the chemical composition of the fruit, as well as the steroidal alkaloids responsible for the bioactivity and the mechanism of action need to be further studied. The ultrahigh performance liquid chromatography coupled with hybrid quadrupole-orbitrap mass spectrometry (UHPLC-Q Orbitrap HRMS) and nuclear magnetic resonance (NMR) were applied to investigate the chemical composition of FSN, which led to the identification of 170 compounds, including 12 amino acids, 4 caffeoylquinic acids, 2 flavonols, 114 steroid alkaloids, 5 steroid saponins and 33 other structure compounds. The network pharmacology showed that the anticancer effect of 14 steroid alkaloids was probably acting through 99 biological targets. Among them, 11 alkaloids and 11 targets probably played the important role based on the results of molecular docking. This study enriched our knowledge about the chemical composition of FSN, as well as the anticancer mechanism of steroidal alkaloids in FSN.