Title:Exploring the Molecular Mechanisms of Acorus tatarinowii and Ginseng in the
Treatment of Autism Spectrum Disorder Based on Network Pharmacology
and Molecular Docking
Volume: 4
Issue: 2
Author(s): Weijun Chen, Yan Wu, Yuan Hu, Liuyan Zhu, Lingling Wu, Guannan Bai*Chaochun Zou*
Affiliation:
- Children's Hospital, Zhejiang University School of Medicine, National Children's
Regional Medical Center, National Clinical Research Center for Child Health, 3333 Binsheng Road, Hangzhou,
Zhejiang Province, China
- Department of Endocrinology, Children's Hospital, Zhejiang University School of Medicine,
National Children's Regional Medical Center, National Clinical Research Center for Child Health, 3333 Binsheng
Road, Hangzhou, Zhejiang Province, China
Keywords:
Acorus tatarinowii, Ginseng, autism spectrum disorder, network pharmacology, molecular docking, molecular mechanism.
Abstract:
Background: Acorus tatarinowii and Ginseng (AT-G) are traditional Chinese herbal
medicines extensively utilized in neurological disorders treatment. However, due to the complex
components of AT-G and the pathological mechanism of ASD, the mechanisms involved in the
treatment of ASD with AT-G remain elusive.
Objectives: We explored AT-G potential mechanisms in ASD treatment.
Methods: We used the network pharmacology approach to evaluate the beneficial effects of AT-G
for ASD, including obtaining the active components of AT-G by the Traditional Chinese Medicine
Systems Pharmacology (TCMSP) platform, detecting the potential targets genes associated
with ASD of Genecards and DisGenet databases, network analysis, and virtual docking.
Results: A total of 26 AT-G components, 130 AT-G targets, and 806 ASD-related genes were identified
using the bioinformatics analysis tool, including TCMSP, Genecards, and DisGenet. In the intersection of
potential pharmacodynamic targets of AT-G and genes associated with ASD, we identified 41 potential
common targets. Then, GO enrichment analysis revealed that the common targets were mainly associated
with biological processes (i.e., positive regulation of nitric oxide biosynthetic process, response to xenobiotic
stimulus), cellular components (i.e., the presynaptic membrane and postsynaptic membrane), and
molecular functions (i.e., RNA polymerase II transcription factor activity, identical protein binding).
KEGG pathway analysis found that the common targets were enriched in chemical carcinogenesis - receptor
activation, fluid shear stress and atherosclerosis, lipid and atherosclerosis, and IL-17 signaling pathways.
In addition, 10 core targets were screened from the PPI network (e.g., TNF, AKT1, PTGS2, IL1B,
MMP9, PPARG, IFNG, NOS2, TGFB1, and CASP1). Molecular docking revealed that the common
component kaempferol has a high affinity for the four primary disease targets.
Conclusion: Our results facilitated the in-depth development of AT-G and their individual components
and provided a reference for clinical practice.
