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首页> 外文期刊>Journal of Ethnopharmacology: An Interdisciplinary Journal Devoted to Bioscientific Research on Indigenous Drugs >Molecular network and chemical fragment-based characteristics of medicinal herbs with cold and hot properties from Chinese medicine
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Molecular network and chemical fragment-based characteristics of medicinal herbs with cold and hot properties from Chinese medicine

机译：中草药具有冷热特性的分子网络和基于化学碎片的特征

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摘要

Ethnopharmacological relevance Chinese herbal medicines (HMs) is one of the great herbal systems of the world, which play an important role in current health care system in many countries. In the view of tradition Chinese medicine (TCM) theory, Yin-yang and five-elements theory is the central theory, which is used to explain how the world and body work. Under the guidance of such philosophy, TCM considers that HMs have different properties, which are the important factors for prescribing herbal formulae; such prescriptions are based on TCM pattern classification in clinical practice. The cold and hot property are commonly defined for HM property identification; however, the biological activities that are related to the HM property remain a mystery because of a lack of appropriate methods. A bioinformatics approach was applied to identify the distinguishing biological activities of HMs that have these cold and hot properties. Material and methods Twenty HMs with typical cold and hot properties (10 cold and 10 hot) were selected based on TCM clinical application records and Chinese pharmacopeia. The active target proteins of each HM were searched in the PubChem database and were analyzed in Ingenuity Pathway Analysis (IPA) platform to find out the HM property-related biological activities. In addition, the main compounds of the HMs were fragmented using a fragment-based approach and were analyzed for the purpose of deciphering the properties. Results The main biological networks of HMs with cold and hot properties include cell cycle, cellular growth, proliferation and development, cancer, cytokine signaling, and intracellular and second messenger signaling; 11 specific pathways are presented to be perturbed only by HMs with the hot property, and the 27 specific target protein molecules include PRKACA, PRKCA, PRKCB, PRKCD, PRKCE, PRKCG, PRKD1, TLR4, TLR7, TLR8, TLR9, HTR4, HTR6, HTR7, HTR2A, HTR1B, HTR2B, GNAO1, GNAI1, TNF, IL8, ROCK2, AKT1, MAPK1, RPS6KA1, RPS6KA3 and JAK2, which are involved in the biological network. One specific pathway is detected to be involved in the biological network of HMs with the cold property, the specific molecules are RAN and KPNB1. Cold propertied HMs show intensive toxicity in the heart, liver and kidney compared with hot HMs, which is likely to be correlated with the specific chemical fragments constructions in the HMs with the cold property, such as long chain alkenes, Benzo heterocycle and azotic heterocycle according to the chemical fragment analysis for the HMs. Conclusions Inflammation and immunity regulation are more related to HMs with the hot property, and cold propertied HMs possess the tendency to impact cell growth, proliferation and development. Integrative bioinformatics analysis and chemical structure analysis are a promising methods for identifying the biological activity of HM properties.
机译：民族药理学相关性中草药（HMs）是世界上最伟大的草药系统之一，在许多国家的当前医疗保健系统中发挥着重要作用。在传统中医理论中，阴阳五元素理论是中心理论，用于解释世界和身体的运作方式。在这种哲学指导下，中医认为HMs具有不同的特性，这是开出草药配方的重要因素。此类处方基于临床实践中的中医模式分类。通常为HM属性识别定义冷热属性。然而，由于缺乏适当的方法，与HM特性有关的生物学活性仍然是个谜。一种生物信息学方法被用于识别具有这些冷热特性的HM的独特生物活性。材料和方法根据中医临床应用记录和中国药典，选择了二十种具有典型的冷热特性的HM（10个冷和10个热）。在PubChem数据库中搜索每个HM的活性靶蛋白，并在Ingenuity Pathway Analysis（IPA）平台中进行分析，以找出与HM特性相关的生物活性。此外，使用基于片段的方法对HMs的主要化合物进行了片段化，并进行了分析，目的是破译其特性。结果HMs具有冷热特性的主要生物学网络包括细胞周期，细胞生长，增殖和发育，癌症，细胞因子信号转导以及细胞内和第二信使信号转导。提出了11条特异性途径仅受具有热性质的HM干扰，27种特异性靶蛋白分子包括PRKACA，PRKCA，PRKCB，PRKCD，PRKCE，PRCKG，PRKD1，TLR4，TLR7，TLR8，TLR9，HTR4，HTR6，涉及生物网络的HTR7，HTR2A，HTR1B，HTR2B，GNAO1，GNAI1，TNF，IL8，ROCK2，AKT1，MAPK1，RPS6KA1，RPS6KA3和JAK2。检测到一种具有寒冷特性的HMs的生物网络参与了一个特定的途径，特定的分子是RAN和KPNB1。与热的HM相比，冷的HMs在心脏，肝脏和肾脏中显示出强烈的毒性，这很可能与具有冷性的HMs中特定的化学片段结构有关，例如长链烯烃，苯并杂环和共沸杂环。 HMs的化学碎片分析。结论炎症和免疫调节与具有热特性的HM密切相关，而经过冷养的HM具有影响细胞生长，增殖和发育的趋势。整合的生物信息学分析和化学结构分析是鉴定HM特性的生物学活性的有前途的方法。

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