Exploring the Mechanism of Bajitian in the Treatment of Autism Spectrum Disorder Based on Network Pharmacology and Molecular Docking

DOI: https://doi.org/10.62517/jmhs.202605401

Author(s)

Yongmei Li1,2,# , Xiaoyu Zhang1,3,#, Chenyu Wang1,3, Xuyan Li1,2,*, Dongmei Liu1, Liyun Wang1,2, Yufei Feng1

Affiliation(s)

1School of Life Science and Technology, Lingnan Normal University, Zhanjiang, China 2Guangdong Provinical Key Laboratory of Development and Education for Special Needs Children, Lingnan Normal University, Zhanjiang, China 3Lingnan Normal University Mangrove Research Institute, Zhanjiang, China #These authors contributed equally to this work. *Corresponding Author

Abstract

This work explored the material basis and mechanism of Bajitian for treatmenting Autism spectrum disorder (ASD) by network pharmacology combined with molecular docking. The effective chemical components and their targets of Bajitian were collected from TCMSP. ASD-associated targets were retrieved from GeneCards. The overlapping targets of chemical components and ASD were obtained through bioinformatics platform. The network of chemical compositions-ASD targets was constructed through cytoscape software. A PPI network was established through the STRING database, and core targets were then screened using Cytoscape software. The overlapping targets were analyzed by GO and KEGG in DAVID. The molecular docking of main chemical components and core targets was performed by AutoDock software. Results showed that 19 effective chemical constituents of Bajitian and 21 targets for ASD were screened, including four major chemical components and ten core targets. Molecular docking predicted that β-sitosterol had strong binding affinity for the target proteins ACHE, SLC6A4, and ADRB2. Through GO enrichment analysis, 49 BP terms, 21 CC terms, and 22 MF terms were identified. In the KEGG analysis, eight pathways were significantly enriched, including Neuroactive ligand-receptor interaction, Cholinergic synapse, and Serotonergic synapse, etc. This study provides preliminary evidence that Bajitian may exert its therapeutic effects on ASD through multiple components, targets, and pathways. It offers a theoretical foundation for subsequent studies on the material basis and molecular mechanisms of Bajitian as an adjunctive treatment for ASD.

Keywords

Autism Spectrum Disorder; Bajitian; Network Pharmacology; Molecular Docking

References

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