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Based on data mining, network pharmacology and molecular docking technology, we reveal the medication pattern and the molecular mechanism of action of the core pairs of medicines in traditional Chinese medicine (TCM) compounding for the treatment of autism spectrum disorders (ASD) and attention-deficit hyperactivity disorder (ADHD), and explore the possible effective ways of Chinese medicines for the treatment of co-morbidities of ASD-ADHD. By comparing the pathogenesis of ASD and ADHD and the pharmacological effects of the obtained core pairs, we are searching for the medication ideas of traditional Chinese medicine for the treatment of ASD-ADHD co-occurring disorders.
Microsoft Excel 2016, SPSS Modeler 18.0 and other software were used to perform statistical processing, association analysis, and screening of core drug pairs for the compounded prescriptions that met the inclusion criteria. On the basis of the data mining results, the targets of ASD, ADHD, and the core drug pairs were collected with the help of databases such as TCMSP, GeneCards, etc., and the part of target overlap was regarded as the key target. Gene ontology (GO) enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis were performed on the key targets using the databases. Molecular docking of the active ingredients of the core drug pairs with the key targets was performed using AutodockTools 1.5.6 and PyMol 3.1.
A total of 63 herbal prescriptions for ASD and 105 herbal prescriptions for ADHD were screened, and the visualisation network showed that the core pair of medicines for treating both diseases was Acori Tataninowii Rhizoma-Polygalae Radix. Based on the network pharmacology, it was learnt that Acori Tataninowii Rhizoma-Polygalae Radix was able to regulate ASD and ADHD through multiple pathways and targets, and the molecular docking results showed that the main active ingredients in Acori Tataninowii Rhizoma-Polygalae Radix had a good binding affinity with the key targets.
The core drug pairs in the TCM compound formula for treating ASD and ADHD are both Acori Tataninowii Rhizoma-Polygalae Radix, which may play a role in the treatment of co-morbid ASD and ADHD through different mechanisms mediated by different core targets, providing a possible direction for the treatment of co-morbid ASD and ADHD with TCM.
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| 科 Family | 属数 Number of genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) | 属 Genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) |
|---|---|---|---|---|---|---|
| 鹅膏菌科Amanitaceae | 2 | 11 | 5.26 | 鹅膏菌属 Amanita | 10 | 4.78 |
| 小菇科 Mycenaceae | 2 | 12 | 5.74 | 丝盖伞属 Inocybe | 5 | 2.39 |
| 多孔菌科 Polyporaceae | 8 | 14 | 6.70 | 蜡蘑属 Laccaria | 5 | 2.39 |
| 红菇科 Russulaceae | 3 | 23 | 11.00 | 小皮伞属 Marasmius | 6 | 2.87 |
| 小菇属 Mycena | 11 | 5.26 | ||||
| 光柄菇属 Pluteus | 5 | 2.39 | ||||
| 红菇属 Russula | 17 | 8.13 | ||||
| 栓菌属 Trametes | 5 | 2.39 |
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