Network pharmacology and molecular docking based study on the potential mechanism of the treatment of colitis by Solanum nigrum Linn.

Abstract

The purpose of this study was to characterize the chemical components of the extract of Solanum Nigrum Linn. (SNL), by LC-MS/MS, and to identify 33 compounds by positive and negative total ion flow maps. Network pharmacology and molecular docking methods were used to investigate the mechanism of action of SNL against ulcerative colitis (UC). A total of 282 component target genes and 1 850 disease target genes were obtained, and 157 cross-targets and 16 core-targets were obtained after crossover. A total of 20 signaling pathways such as anti-inflammatory and anti-apoptotic were obtained by GO analysis and KEGG analysis, respectively. It is possible that the anti UC effect can be achieved by regulating proteins such as AKT1, EGFR, NFKB1, JUN, and HSP90AA1. Molecular docking results show that the anti UC active ingredients are well docked with the target protein molecules This study provides a scientific basis for the development and utilization of SNL.

Keywords

LC-MS/MS / ulcerative colitis / network pharmacology / molecular docking / Solanum Nigrum Linn.