Network Pharmacology and Molecular Docking Identified IL-6 As a Critical Target of Qing Yan He Ji Against COVID-19

Overview

Journal Medicine (Baltimore)

Specialty General Medicine

Date 2024 Nov 29

PMID 39612422

Authors

Lijuan Xiong

Qiang Chen

Hong Liu

Affiliations

Soon will be listed here.

Abstract

Since the coronavirus disease 2019 (COVID-19) outbreak, although have controlled, severe acute respiratory syndrome coronavirus 2 is constantly mutating and affects people's health. FDA has approved Paxlovid and Molnupiravir for COVID-19 treatment, however, they have not been approved for children under 12 years old. Therefore, it is urgent to explore new drugs for treating COVID-19 in children. As a traditional Chinese medicine, Qing Yan He Ji (QYHJ) has been widely used as an antiviral in our hospital. Therefore, we presumed that it may be ideal for treating COVID-19 and explored its therapeutic effect in patients with COVID-19. The targets and underlying mechanisms of QYHJ against COVID-19 in children were investigated using bioinformatics. QYHJ target sets, and related target genes of COVID-19 were retrieved from public databases. Subsequently, gene ontology and Kyoto Encyclopedia of Genes and Genomes enrichment analyses were performed to investigate the potential mechanism of QYHJ against COVID-19. Finally, molecular docking was carried out to analyze the affinity between the effective molecule and the target protein. A total of 15 bioactive ingredients of QYHJ and 111 predicted potential targets of QYHJ against COVID-19 were screened. A protein-protein interaction network and subnetworks identified 21 core target genes. Gene ontology and Kyoto Encyclopedia of Genes and Genomes enrichment analysis indicated that QYHJ functions against COVID-19 primarily through antiviral and anti-inflammatory effects. Molecular docking of interleukin-6 (IL-6) revealed that 5 active compounds had relatively stable binding activities with IL-6. Molecular dynamics simulation was performed for molecular docking results, showing IL-6-(4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (4aS) complex, IL-6-stigmasterol complex, IL-6-poriferasterol complex, IL-6-sitosterol complex, and IL-6-beta-sitosterol complex had relatively good binding stability. In conclusion, the multi-component and multi-target intervention of QYHJ against COVID-19 is closely related to antiviral and anti-inflammatory activities, which provides a theoretical basis for clinical application.

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