A Joint Action Mechanism of “Trichosanthis Fructus-Almond” Herb Pair in the Treatment of Asthma with Functional Constipation Based on the Network Pharmacology and Molecular Docking
Authors: Dai Hui , Chen XingRui , Li XinRan , Bian CongHui , Qian HaiHua , Zhang Dan 
Published: May 2024

Background：The herb combination of “Trichosanthis Fructus-Almond” herb pair is frequently employed in the treatment of respiratory ailments such as asthma and chronic obstructive pulmonary disease, and also offer some relief for constipation. However, its bioactive ingredients and mechanisms of action remain unclear.
Objective: This study aimed to explore the latent mechanism of action of “Trichosanthis Fructus-Almond” herb pair in treating asthma combined with functional constipation based on network pharmacology and molecular docking.
Methods: Firstly, we searched the TCMSP database to obtain the potential active ingredients of the herb pair “Trichosanthis Fructus-Amond” and their associated molecular targets. Databases such as Genecards, OMIM, TTD, and DrugBankwere enrolled to identify the targets associated with asthma and functional constipation. Then, the common targets of the “Trichosanthis Fructus-Almond” herb pair for treating asthma and functional constipation were determined by intersecting the predicted active ingredient targets with disease-related targets. Simultaneously, we visited String 11.0 to analyze the relationship within common drug-disease targets to obtain PPI network relationship. The PPI network diagram was generated using Cytoscape 3.7.2 to examine the vital targets. Furthermore, Metascape platform was utilized for GO function and KEGG pathway enrichment analysis among the shared targets. A drug component-target-pathway network diagram was lighten using Cytoscape 3.7.2. After analyzing the potential core components, molecular docking was, finally, employed to validate the core components and key targets using Autodock vina.
Results: A total of 28 active components of Trichosanthis Fructus-Almond were obtained, and 27 potential targets (common targets) of “Trichosanthis Fructus-Almond” herb pair for the treatment of asthma combined with functional constipation were identified, involving 373 biological processes, 35 cellular components, 58 molecular functions, and 66 signaling pathways. primary active components were subsequently examined, like Ziziphin_qt, Stigmasterol, l-SPD, Glabridin, Estrone, Machiline, Licochalcone B, Diisooctyl succinate, Phaseol, (+)-catechin. Besides, key target proteins, such as NR3C1, PPARG, PTGS2, MAPK14, ESR1, and various pathways, including Neurodegeneration-Multiple Diseases, Chemical Carcinogenesis-Receptor Activation, Pathways of Cancer, Endocrine Resistance, NOD-like Receptors, IL-17, et, al. were uncovered. There is strong binding activity in molecular docking among key targets and potential core components.
Conclusions: The current research showed that “Trichosanthis Fructus-Almond” herb pairhas various components, targets, and pathways for treating functional constipation in asthma, which may insight the further studies on its mechanism of action. This could be a crucial mechanism for managing respiratory and gastrointestinal conditions.