Title:Network Pharmacology, Molecular Docking Analysis and Molecular Dynamics
Simulation of Scutellaria baicalensis in the Treatment of Liver Fibrosis
Volume: 30
Issue: 17
Author(s): Junrui Wang, Zhuoqing Wu, Xiaolei Chen, Ying Sun, Shuyao Ma, Jingdan Weng, Yuxin Zhang, Keke Dong, Jiangjuan Shao*Shizhong Zheng*
Affiliation:
- Jiangsu Key Laboratory for Pharmacology and Safety Evaluation of Chinese Materia Medica, Nanjing University of Chinese
Medicine, Nanjing, China
- Jiangsu Key Laboratory for Pharmacology and Safety Evaluation of Chinese Materia Medica, Nanjing University of Chinese
Medicine, Nanjing, China
Keywords:
Scutellaria baicalensis, Oroxylin A, liver fibrosis, network pharmacology, molecular docking, molecular dynamics simulation.
Abstract:
Background: Traditional Chinese medicine Scutellaria Baicalensis (SB), one of the clinical firstline
heat-clearing drugs, has obvious symptomatic advantages for hepatic fibrosis with dampness-heat stasis as
its syndrome. We aim to predict and validate the potential mechanism of Scutellaria baicalensis active ingredients
against liver fibrosis more scientifically and effectively.
Methods: The underlying mechanism of Scutellaria baicalensis in inhibiting hepatic fibrosis was studied by
applying network pharmacology, molecular docking and molecular dynamics simulation. Expression levels of
markers in activated Hepatic Stellate Cells (HSC) after administration of three Scutellaria baicalensis extracts
were determined by Western blot and Real-time PCR, respectively, in order to verify the anti-fibrosis effect of
the active ingredients
Results: There are 164 common targets of drugs and diseases screened and 115 signaling pathways obtained,
which were mainly associated with protein phosphorylation, senescence and negative regulation of the apoptotic
process. Western blot and Real-time PCR showed that Scutellaria baicalensis extracts could reduce the expression
of HSC activation markers, and Oroxylin A had the strongest inhibitory effect on it. Molecular docking
results showed that Oroxylin A had high binding activity to target proteins. Molecular dynamics simulation
demonstrates promising stability of the Oroxylin A-AKT1 complex over the simulated MD time of 200
ns.
Conclusion: Scutellaria baicalensis active ingredients may inhibit HSC proliferation, reduce the generation of
pro-inflammatory factors and block the anti-inflammatory effect of inflammatory signal transduction by inducing
HSC apoptosis and senescence, thus achieving the effect of anti-fibrosis.
