Exploring active ingredients and function mechanism of Chaihu Guizhi Ganjiang Decoction against coronavirus disease 2019 based on molecular docking technology / 中草药

ABSTRACT

Objective: To predict the efficacy components and key targets of Chaihu Guizhi Ganjiang Decoction (CGGD) in the intervention of novel coronavirus pneumonia in the cold-dampness obstructing lungs in early stage, and clarify its mechanism. Methods: The novel coronavirus pneumonia TCM stage, clinical manifestations and the function of CGGD were analyzed by literature mining and clinical reports. TCMSP database was used to screen potential active components and related targets in CGGD. PubMed database was used to screen pneumonia, cough and fever related targets. With the help of Cytoscape software, a “drug-disease-target” visual network diagram and protein interaction network were constructed, and GO and pathway enrichment analysis of key targets was performed through the STRING database. The active ingredients were molecularly docked with SARS-CoV-2 3CL hydrolase protein and ACE2 by AutoDock Vina. Results: The analysis of the relationship between prescriptions and syndromes showed that CGGD could play warm-yang scattered cold, resolve dampness, clear stagnation and heat, and open up membrane’s power to intervene in early cold-dampness lung type COVID-19. Through screening, the therapeutic effects of CGGD were mainly in 156 chemical components acting on 159 related targets. The core 27 genes predicted and analyzed included EGFR, TP53, YWHAZ, HSP90AB1, PIK3R1, GRB2, etc. GO and pathway analysis showed that CGGD was mainly involved in biological processes such as cell regulation and immune system related pathways to play a therapeutic role. The 10 core components were molecularly docked, saikosaponin A, saikosaponin D, and peroxyergosterol in CGGD had good affinity with 3CL hydrolase protein and ACE2. Conclusion: Using network pharmacology and molecular docking technology to predict that CGGD can be used for the treatment of novel coronavirus pneumonia with symptom of cold-dampness obstructing lungs in early stage, potential antiviral ingredients contained in prescription of CGGD, can play a therapeutic role in the treatment of new type of coronavirus pneumonia in the early stage by regulating the immune system. It explains the characteristics of “multi-component-multi-target-multi-disease” of Chinese materia medica, and provides theoretical basis for clinical rational use of medicines.