Background: Recent epidemic survey data have revealed a globally increasing prevalence of autism spectrum disorders (ASDs). Currently, while Western medicine mostly uses a combination of comprehensive intervention and rehabilitative treatment, patient outcomes remain unsatisfactory. Polygala-Acorus, used as a pair drug, positively affects the brain and kidneys, and can improve intelligence, wisdom, and awareness; however, the underlying mechanism of action is unclear. Objective: We performed network pharmacology analysis of the mechanism of Polygala– Acorus in treating ASD and its potential therapeutic effects to provide a scientific basis for the pharmaceutical’s clinical application. Methods: The chemical compositions and targets corresponding to Polygala–Acorus were obtained using the Traditional Chinese Medicine Systematic Pharmacology Database and Analysis Platform, Chemical Source Website, and PharmMapper database. Disease targets in ASD were screened using the DisGeNET, DrugBank, and GeneCards databases. Gene Ontology functional analysis and metabolic pathway analysis (Kyoto Encyclopedia of Genes and Genomes) were performed using the Metascape database and validated via molecular docking using AutoDock Vina and PyMOL software. Results: Molecular docking analysis showed that the key active components of Polygala- Acorus interacted with the following key targets: EGFR, SRC, MAPK1, and ALB. Thus, the key active components of Polygala-Acorus (sibiricaxanthone A, sibiricaxanthone B tenuifolin, polygalic acid, cycloartenol, and 8-isopentenyl-kaempferol) have been found to bind to EGFR, SRC, MAPK1, and ALB. Conclusion: This study has preliminarily revealed the active ingredients and underlying mechanism of Polygala-Acorus in the treatment of ASD, and our predictions need to be proven by further experimentation

中文翻译：

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基于网络药理学和分子对接研究远志治疗自闭症谱系障碍的作用机制


背景：最近的流行病调查数据显示，全球自闭症谱系障碍（ASD）的患病率不断上升。目前，西医大多采取综合干预和康复治疗相结合的方式，但患者的治疗效果仍不理想。远志与石菖蒲配对用药，可补脑、补肾，能提高智力、智慧、觉知力；然而，潜在的作用机制尚不清楚。目的：对远志-石菖蒲治疗自闭症谱系障碍的作用机制及其潜在治疗效果进行网络药理学分析，为该药物的临床应用提供科学依据。方法：利用中药系统药理学数据库与分析平台、化学来源网站、PharmMapper数据库获取远志-石菖蒲对应的化学成分和靶点。使用 DisGeNET、DrugBank 和 GeneCards 数据库筛选 ASD 疾病靶标。使用 Metascape 数据库进行基因本体功能分析和代谢途径分析（京都基因和基因组百科全书），并使用 AutoDock Vina 和 PyMOL 软件通过分子对接进行验证。结果：分子对接分析表明，远志关键活性成分与EGFR、SRC、MAPK1、ALB等关键靶点存在相互作用。因此，远志-石菖蒲的关键活性成分（sibiricaxanthone A、sibiricaxanthone B tenuifolin、远志酸、环木菠萝烯醇和 8-异戊烯基-山柰酚）被发现可与 EGFR、SRC、MAPK1 和 ALB 结合。结论：本研究初步揭示了远志-石菖蒲治疗自闭症谱系障碍的活性成分及作用机制，我们的预测还需要进一步的实验证实