Network Pharmacology and Molecular Docking-Based Prediction of the Mechanism of Qianghuo Shengshi Decoction against Rheumatoid Arthritis

Abstract

Qianghuo Shengshi decoction (QHSSD) is a classical Chinese medicine formula, which is used in clinical practice for the treatment of rheumatoid arthritis (RA) in China. However, the pharmacological mechanism of QHSSD on RA has remained unclear by now. We collected and screened active compounds and its potential targets by the pharmacology platform of Chinese herbal medicines. In addition, the therapeutic targets of RA were obtained and selected from databases. Network construction analyzed that 128 active compounds may act on 87 candidate targets and identified a total of 18 hub targets. GO annotation and KEGG enrichment investigated that the action mechanism underlying the treatment of RA by QHSSD might be involved in cell proliferation, angiogenesis, anti-inflammation, and antioxidation. Finally, molecular docking verification showed that TP53, VEGFA, TNF, EGFR, and NOS3 may be related to the RA treatment and molecular dynamics simulation showed the stability of protein-ligand interactions. In this work, QHSSD might exert therapeutic effect through a multicomponent, multitarget, and multipathway in RA from a holistic aspect, which provides basis for its mechanism of action and subsequent experiments.

Potential Molecular Mechanisms of Ephedra Herb in the Treatment of Nephrotic Syndrome Based on Network Pharmacology and Molecular Docking

“…In the network, each node represented a target gene or molecule, and the connecting line between two nodes represented the relationship between them. It meant the stronger the degree of the node, the greater the role of the target in the network [ 28 ].…”

A Q-marker screening strategy based on ADME studies and systems biology for Chinese herbal medicine, taking Qianghuo Shengshi decoction in treating rheumatoid arthritis as an example

“…The process developed in our study has combined the ADME studies with the multi-level systems biology, instead of blending each herbal medicine's index components in the pharmacopeia. The absorbable components were selected as potential active compounds for further research, which was consistent with serum pharmacology, 64,65 to a certain extent, solving the problem made by the complex components of CHM. In addition, previous studies had shown that the false positive results could be reduced when absorbable components were applied to network pharmacology analysis.…”

Simulation-Based Research on Phytoconstituents of Embelia ribes Targeting Proteins with Pathophysiological Implications in Rheumatoid Arthritis

“…The exploration of natural compounds as possible therapeutic options is widely used, as these compounds are generally expected to have fewer adverse reactions. In silico studies, and molecular docking in particular, have been used to evaluate the potential interaction and potential effects of ginsenosides in targeting the BTK and p38 MAPK signaling pathways, suggesting potential benefits for RA [23,24]. Another in silico study that also used molecular docking showed that compounds from Hedyotis diffusa Willd (i.e., β-sitosterol, quercetin, stigmasterol, kaempferol, 2-methoxy-3-methyl-9,10-anthraquinone) may have a therapeutic effect on RA by modulating the phosphatidylinositol 3-kinase/protein kinase B signaling pathways and targeting TNF-α, IL6, IL-, and target transcription factor p65 [25].…”