Chen Haozhi, Zhou Changlin, Li Wen, Bian Yaoyao
School of Acupuncture-Moxibustion and Tuina, School of Health Preservation and Rehabilitation, Nanjing University of Chinese Medicine, Nanjing, 210023, China.
Jiangsu Provincial Engineering Research Center of TCM External Medication Development and Application, Nanjing University of Chinese Medicine, Nanjing 210023, China.
Curr Comput Aided Drug Des. 2024;20(7):1087-1099. doi: 10.2174/0115734099266308231108112058.
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. , 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.
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.
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.
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 (sibiricaxanthone A, sibiricaxanthone B tenuifolin, polygalic acid, cycloartenol, and 8-isopentenyl-kaempferol) have been found to bind to EGFR, SRC, MAPK1, and ALB.
This study has preliminarily revealed the active ingredients and underlying mechanism of in the treatment of ASD, and our predictions need to be proven by further experimentation.
近期的流行病学调查数据显示，全球范围内自闭症谱系障碍（ASD）的患病率呈上升趋势。目前，西医大多采用综合干预和康复治疗相结合的方法，但患者的治疗效果仍不尽人意。远志-石菖蒲作为一种复方药物，对脑和肾有积极作用，可提高智力、智慧和意识；然而，其潜在的作用机制尚不清楚。
我们对远志-石菖蒲治疗ASD的机制及其潜在治疗效果进行了网络药理学分析，为该药物的临床应用提供科学依据。
利用中药系统药理学数据库与分析平台、化学源网站和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中的疾病靶点。使用Metascape数据库进行基因本体功能分析和代谢途径分析（京都基因与基因组百科全书），并通过AutoDock Vina和PyMOL软件进行分子对接验证。
分子对接分析表明，远志-石菖蒲的关键活性成分与以下关键靶点相互作用：表皮生长因子受体（EGFR）、原癌基因酪氨酸蛋白激酶（SRC）、丝裂原活化蛋白激酶1（MAPK1）和白蛋白（ALB）。因此，已发现远志-石菖蒲的关键活性成分（西伯利亚远志口山酮A、西伯利亚远志口山酮B、细叶远志皂苷、远志酸、环阿尔廷醇和8-异戊烯基山奈酚）与EGFR、SRC、MAPK1和ALB结合。
本研究初步揭示了远志-石菖蒲治疗ASD的活性成分和潜在机制，我们的预测需要通过进一步实验来证实。
