Systems Pharmacology and Molecular Docking Reveals the Potential Beneficial effect of Rabdosia serra in Treating liver Cancer

Author(s): Xinhui Niu, Changsheng Dong, Ismael Obaidi, Siying Chen, Junying Liu

Introduction: The folk herb Rabdosia serra (Xi Huang Cao) has been used to treat several diseases, including jaundice, hepatitis, acute cholecystitis, and enteritis, for many years. Moreover, it is also one of the components of the Dan Shi Tong capsule, a medication that relieves the damp-heat symptoms in the gallbladder and liver. This research aimed to carry out a series of comprehensive pharmacological evaluations of the mechanism of action of this plant for the treatment of hepatocellular carcinoma (HCC).

Methods: This study determined the potential anticancer benefit of R. serra by predicting the molecular targets of the key components and intersecting the herbal targets with disease targets associated with liver cancer. The anti-hepatocellular carcinogenic value of R. serra and the potential influence on other liver disorders and malignancies were demonstrated using a systems pharmacology approach and molecular docking.

Results: Fishing for drug targets turned up 451 targets related to 20 important metabolites. A 216 intersected target set was produced by crossing drug targets (451) with HCC-associated elite targets (5725). These data were then used to analyse the protein-protein interaction (PPI) network and GO and KEGG pathways. A combination of these results revealed that the target factors (PIK3R1, RELA, EGFR, and EP300) were implicated in more than four signaling pathways, including the PI3K-Akt, mitogen-activated protein kinase (MAPK), Wnt, and p53 signaling routes. These findings were validated by molecular docking, which showed stable combinations between the five metabolites (linoleic acid, quercetin, caffeine, rutin, and methyl rosmarinate) and the four molecular targets (PIK3R1, RELA, EGFR, and EP300).

Conclusion: These findings establish the theoretical foundation for future study into the active drug-like components and mechanisms of action of R. serra in treating HCC and other hepatic disorders.