目的 探索分析儿童中成药治疗呼吸和消化系统疾病的用药规律和成分特征，为小儿呼吸系统、消化系统疾病的治疗及新药研发提供参考。方法 搜集《中国药典》2020年版一部中治疗小儿呼吸系统和消化系统疾病的中成药处方，对其中的中成药饮片进行频次和关联规则分析，利用TCMSP、ETCM、TCMD数据库对高频饮片进行成分检索，通过RDkit化学信息分析平台计算获得相应的分子描述符，最后提取环结构获得Murcko骨架。结果 共搜集得到小儿呼吸系统中成药处方106种、消化系统61种，剂型共涉及12种。其中治疗呼吸系统中成药主要包含清热、发散类中药，药性以寒为主，以苦寒居多，主要归肺、心经；而治疗消化系统中成药主要包含消食、理气类中药，药性以甘温居多，主要归脾、胃经。对成分骨架结构进行统计，发现两系统重叠骨架占比大，多为黄酮类、苯环类等，对特有成分的理化性质进行分析，发现二者有显著性差异。结论 儿童中成药治疗呼吸系统疾病常用入肺经的清热药，治疗消化系统疾病常用归脾、胃经的消食药，且用药偏温和，与儿童脾胃虚弱、五脏娇嫩相适应。通过化学信息学研究发现治疗呼吸系统和消化系统疾病共有成分骨架在两系统中占比均较高，多以苯环类、黄酮类等为主，与两系统疾病常关联发作相关。

Objective To explore and analyze the medication rules and composition characteristics of Chinese patent medicines in the treatment of respiratory and digestive system diseases in children, so as to provide reference for the treatment of respiratory and digestive system diseases in children and the research and development of new drugs. Methods The prescriptions of Chinese patent medicines in the treatment of pediatric respiratory and digestive system diseases in the Chinese Pharmacopoeia (2020 edition) were collected, and the frequency analysis and association rule analysis were performed on the traditional Chinese medicine decoction pieces (TCMDP) among them, and the composition search of high-frequency TCMDP was performed through the three major databases of TCMSP, ETCM and TCMD; And the corresponding molecular descriptors were obtained through the calculation of RDkit chemical information analysis platform, and finally the ring structure was extracted to obtain the Murcko skeleton. Results A total of 106 prescriptions for pediatric respiratory system and 61 prescriptions for digestive system were collected, and 12 dosage forms were involved. The Chinese patent medicines for the treatment of respiratory system mainly included clearing heat and diverging traditional Chinese medicines (TCMs), with a cold nature and a bitter taste, which mainly belong to lung and heart meridians, while the Chinese patent medicines for the treatment of digestive system mainly included appetizing and qi-regulating TCMs, with a sweet nature and a warm taste, which mainly belong to spleen and stomach meridians. According to the statistics of the composition skeleton structure, it was found that the overlapping skeleton of the two systems accounted for a large proportion, mostly flavonoids and benzene rings and so on. The physical and chemical properties of the unique components were analyzed and significant differences were found between the two systems. Conclusion Chinese patent medicines for children are commonly used to treat respiratory system diseases with heat-clearing drugs that enter the lung meridian, and to treat digestive system diseases with antiphlogistic drugs that enter the spleen and stomach meridians, and the drugs are mild, which are suitable for children with weak spleen and stomach and delicate organs. Through cheminformatics research, it was found that the skeleton of common components for treating respiratory and digestive system diseases is high in both systems, mostly with benzene ring, flavonoids, etc., which are related to the often associated episodes of diseases in both systems.

R285;R284

中国药科大学双一流创新团队（CPU2018GY11）；天然药物活性组分与药效国家重点实验室资助项目（SKLNMZZ202025）；江苏省科技成果转化专项资金项目（BA2020077）；江苏省卫生健康发展研究中心开放课题（JSHD2021040）