Mechanisms of Rhubarb–Peach Kernel in treating gastric cancer: A network pharmacology and molecular docking study
TL;DR
This in silico study suggests that the Rhubarb–Peach Kernel herb pair may act through multiple compounds, targets, and biological pathways relevant to GC, although the identified targets are not necessarily specific to GC.
Abstract
This study investigates the potential mechanisms through which the Rhubarb–Peach Kernel herb pair may exert effects in gastric cancer (GC) using network pharmacology and molecular docking approaches. Active compounds and their corresponding targets were retrieved from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP), with additional compound–target information obtained from DrugBank. Gastric cancer-related targets were collected from GeneCards, Online Mendelian Inheritance in Man (OMIM), the Therapeutic Target Database, and DrugBank. The overlapping targets were used to construct a compound–target–disease network and a protein–protein interaction network. Gene ontology and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analyses were subsequently performed. Nine candidate compounds were docked against 8 core targets to assess their predicted structural interactions. A total of 27 active compounds were identified, among which β-sitosterol, aloe-emodin, and hederagenin were identified as major candidate compounds. Tumor protein p53, caspase 3, and JUN were among the principal network targets. Enrichment analysis indicated that the overlapping targets were mainly associated with the p53 signaling pathway and other pathways involved in cancer-related processes, including apoptosis, cell survival, and inflammatory regulation. Molecular docking revealed differences in predicted binding scores among the 9 candidate compounds and 8 core targets, with several compound–target pairs showing comparatively lower docking energies. This in silico study suggests that the Rhubarb–Peach Kernel herb pair may act through multiple compounds, targets, and biological pathways relevant to GC. However, the identified targets are not necessarily specific to GC, and the molecular docking findings represent computational predictions rather than evidence of actual biological binding. These results should therefore be considered preliminary and hypothesis-generating, and further in vitro and in vivo studies are required to evaluate their biological and therapeutic relevance.