Unveiling the multitarget mechanism of Liuwei Dihuang decoction in autism spectrum disorder via network pharmacology and molecular docking.

Researchers studied a traditional Chinese herbal medicine called Liuwei Dihuang decoction to see if it could help children with autism. They looked at 80 children who had received this treatment and used computer analysis to understand how it might work. The results suggested the medicine may be helpful for autism, especially in younger children. The researchers identified specific plant compounds and biological targets that might explain how the treatment works.

This study investigated Liuwei Dihuang decoction (LW), a traditional Chinese medicine, for treating autism spectrum disorder in children. Researchers conducted a retrospective review of 80 clinical cases and used computational methods including network pharmacology and molecular docking. The study found that LW showed promising therapeutic effects on ASD, with efficacy appearing to decrease with age. Four active compounds were identified (Quercetin, Tetrahydroalstonine, Diosgenin, and Kaempferol), along with two key genes (PTGS2 and MMP9) that were upregulated in ASD treatment.

Molecular simulations showed favorable binding between the active compounds and key genes, suggesting potential mechanisms of action.

While computational analysis suggests potential mechanisms for traditional Chinese medicine in ASD treatment, clinical evidence remains preliminary. Age-related efficacy patterns warrant further investigation. Rigorous controlled trials are needed before clinical recommendations can be made.

Retrospective design limits causal inferences. Study relies heavily on computational predictions rather than experimental validation. No comparison group mentioned. Mechanism findings are theoretical based on molecular modeling rather than direct biological testing.

Liuwei Dihuang decoction (LW) is used for paediatric autism spectrum disorders (ASD) treatment, but its mechanism of action is unclear. This study aims to provide clinical evidence for LW in treating ASD in children and investigate its mechanism through network pharmacology, microarray analysis, and molecular docking. A retrospective review of 80 clinical cases of children with ASD and the therapeutic effect of LW was conducted. Drug-disease co-expressed genes were used to construct PPI network maps.

The active ingredients of LW were obtained from the TCMSP, CNKI, and PubMed, with screening criteria of OB ≥ 30% and DL ≥ 0.18. Disease targets were sourced from the GeneCards, OMIM, and DisGeNET databases. Core targets were further analyzed using GO and KEGG. Microarray data were employed to analyze the expression levels of the core targets.

Molecular docking and dynamics simulations were performed on protein-ligand complexes. MD simulations were performed using GROMACS 2022 for 100 ns, and the stability of the complex was evaluated by analyzing key parameters including RMSD, RMSF, and hydrogen bond occupancy. LW showed promising therapeutic effects on ASD, with efficacy decreasing with age. Quercetin, Tetrahydroalstonine, Diosgenin and Kaempferol were identified as active compounds.

PTGS2 and MMP9 were upregulated and identified as key genes in ASD treatment. The binding energies of the key complexes PTGS2-Quercetin, PTGS2-Tetrahydroalstonine, MMP9-Diosgenin, and MMP9-Kaempferol were determined to be - 9.5 kJ/mol, - 9.4 kJ/mol, - 8.1 kJ/mol, and - 7.2 kJ/mol, respectively. Molecular simulations showed favorable binding between key genes and active compounds. This study provides clinical evidence for the treatment of ASD with LW, and predicts its main active ingredients, potential pathways, and core targets, providing a reliable basis for the clinical treatment and drug screening of ASD.