Discovery of pharmacological effects and targets of <em>Citri Grandis Exocarpium based</em> on SYSTCM and virtual screening

Qinqi Feng; Xinyang Shu; Hanyu Fang; Xiaoxi Shi; Yanling Zhang; Hongchun Zhang

doi:10.29219/fnr.v68.10618

Qinqi Feng Beijing University of Chinese Medicine, Beijing, China;; and Department of Traditional Chinese Medicine for Pulmonar y Diseases, National Center for Respirator y Medicine, National Clinical Research Center for Respirator y Diseases, Institute of Respirator y Medicine, Center of Respirator y Medicine, China-Japan Friendship Hospital Chinese Academy of Medical Sciences, Beijing, China
Xinyang Shu Department of Traditional Chinese Medicine for Pulmonar y Diseases, National Center for Respirator y Medicine, National Clinical Research Center for Respirator y Diseases, Institute of Respirator y Medicine, Center of Respirator y Medicine, China-Japan Friendship Hospital Chinese Academy of Medical Sciences, Beijing, China
Hanyu Fang Beijing University of Chinese Medicine, Beijing, China; and Department of Traditional Chinese Medicine for Pulmonar y Diseases, National Center for Respirator y Medicine, National Clinical Research Center for Respirator y Diseases, Institute of Respirator y Medicine, Center of Respirator y Medicine, China-Japan Friendship Hospital Chinese Academy of Medical Sciences, Beijing, China
Xiaoxi Shi Beijing University of Chinese Medicine, Beijing, China; and Department of Traditional Chinese Medicine for Pulmonar y Diseases, National Center for Respirator y Medicine, National Clinical Research Center for Respirator y Diseases, Institute of Respirator y Medicine, Center of Respirator y Medicine, China-Japan Friendship Hospital Chinese Academy of Medical Sciences, Beijing, China
Yanling Zhang Key Laboratory of TCM-information Engineer of State Administration of TCM, School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China
Hongchun Zhang Department of Traditional Chinese Medicine for Pulmonar y Diseases, National Center for Respirator y Medicine, National Clinical Research Center for Respirator y Diseases, Institute of Respirator y Medicine, Center of Respirator y Medicine, China-Japan Friendship Hospital Chinese Academy of Medical Sciences, Beijing, China

DOI: https://doi.org/10.29219/fnr.v68.10618

Keywords: Citri Grandis Exocarpium, Antiallergic effect, TCM, SYSTCM

Abstract

Citri Grandis Exocarpium (Huajuhong, CGE) is the peel of the unripe fruits of Citrus grandis ‘Tomentosa’ and Citrus grandis (L.) Osbeck, which is commonly used in the clinic for the treatment of cough and indigestion. The pharmacological mechanism of CGE is unclear. In this study, the pharmacological effect of CGE was predicted by System Traditional Chinese Medicine (SYSTCM), which integrated the pharmacological effect prediction approach by artificial intelligence into the systemic traditional Chinese medicine (TCM) platform. The main pharmacological effect of CGE was antiallergy, promoting bile, blood lipid regulation, cardiotonics, diuresis, and antiarrhythmia by prediction of SYSTCM. In vitro cell experiments were carried out to identify the antiallergic effect of CGE. Extracts of Citri Grandis Exocarpium (ECGE) inhibited lipopolysaccharide-induced cell injury and nitric oxide release in RAW264.7 cells. ECGE and naringin-inhibited immunoglobulin E-induced cell degranulation in RBL-2H3 cells. Target profiling, protein interaction network, and molecular docking of compounds from CGE indicated that mitogen-activated protein kinase 14 (MAPK14) and matrix metalloprotease 9 (MMP9) were key potential targets of CGE with antiallergic activity. This study identified and validated the antiallergic effect of CGE by combining SYSTCM, cell experiments, and virtual screening, which provided a new paradigm and approach for studying the pharmacological effect and mechanism of TCM.

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Discovery of pharmacological effects and targets of Citri Grandis Exocarpium based on SYSTCM and virtual screening

Abstract

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