Abstract
Background Autism spectrum disorder (ASD) is a highly heterogeneous neurodevelopmental disorder with complex pathogenesis. Currently, the pathogenesis of ASD is not fully understood. Moreover, current treatments do not effectively alleviate the primary symptoms of ASD social disorder (SCDA). Jiawei Yinhuo Tang (JWYHT) is an improved version of the classic prescription Yinhuo Tang. Although this medication has been shown to improve social behavior in ASD patients, the mechanism by which it works remains unknown. Methods In this study, network pharmacology bioinformatics analysis was used to identify the key targets, biological functions, and signal pathways of JWYHT in SCDA. Then, molecular docking and molecular dynamic simulation were used to validate the activity and stability of the active ingredient and the target protein during the binding process. Results The analysis identified 157 key targets and 9 core targets of JWYHT (including proto-oncogene (FOS), caspase 3 (CASP3), mitogen-activated protein kinase-3 (MAPK3), interleukin-6 (IL6), mitogen-activated protein kinase-1 (MAPK1), tumor necrosis factor (TNF), mitogen-activated protein kinase-8 (MAPK8), AKT serine/threonine kinase 1 (AKT1), and 5-hydroxytryptamine receptor 1B (5HT1B)) in SCDA. In addition, the Kyoto Encyclopedia of Gene and Genome results, as well as the staggering network analyses, revealed 20 biological processes and 20 signal pathways targeted by JWYHT in SCDA. Finally, molecular docking analysis was used to determine the binding activity of the main active components of JWYHT to the key targets. The binding activity and stability of methyl arachidonate and MAPK8 were demonstrated using molecular dynamics simulation. Conclusion This study demonstrates that JWYHT regulates neuronal development, synaptic transmission, intestinal and cerebral inflammatory response, and other processes in SCDA.
Highlights
Autism spectrum disorder (ASD) is a clinical condition characterized by a set of neurodevelopmental symptoms
To obtain functionally associated protein data, 157 cross-genes were uploaded to the protein interaction platform STRING 11.0, and the target of Jiawei Yinhuo Tang (JWYHT) treatment on SCDA and the functionally related protein-protein interaction (PPI) networks were constructed
Gene Ontology (GO) enrichment analysis revealed 157 gene-related biological processes (BP) and molecular functions (MF); the significance levels were set to P < 0.05and Q < 0.05, respectively
Summary
ASD is a clinical condition characterized by a set of neurodevelopmental symptoms. ASD is defined by three main characteristics: persistent impairment in social communication and interaction, repetitive behavior, and restricted interests [1]. e most recent study estimates the global prevalence of ASD to be 0.62% [2]. Pharmacological intervention, comprehensive education, rehabilitation training, sensory integration, and nutrition therapy, on the other hand, are by far the most frequently used therapeutic approaches These therapies have no clinically established therapeutic impact on the fundamental characteristics of ASD. Jiawei Yinhuo Tang (JWYHT) is an improved version of the classic prescription Yinhuo Tang This medication has been shown to improve social behavior in ASD patients, the mechanism by which it works remains unknown. Network pharmacology bioinformatics analysis was used to identify the key targets, biological functions, and signal pathways of JWYHT in SCDA. Molecular docking analysis was used to determine the binding activity of the main active components of JWYHT to the key targets. Conclusion. is study demonstrates that JWYHT regulates neuronal development, synaptic transmission, intestinal and cerebral inflammatory response, and other processes in SCDA
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