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. 2020 Dec:75:104243.
doi: 10.1016/j.jff.2020.104243. Epub 2020 Oct 12.

Systematic analyses on the potential immune and anti-inflammatory mechanisms of Shufeng Jiedu Capsule against Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2)-caused pneumonia

Zhengang Tao  1 , Lei Zhang  2   3 , Thomas Friedemann  4 , Guangshan Yang  5 , Jinhu Li  5 , Yaocai Wen  5 , Jinghui Wang  6 , Aizong Shen  2   3
Affiliations

Systematic analyses on the potential immune and anti-inflammatory mechanisms of Shufeng Jiedu Capsule against Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2)-caused pneumonia

Zhengang Tao et al. J Funct Foods. 2020 Dec.

Abstract

The outbreak of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2)-caused pneumonia (Coronavirus disease -19, COVID-19), has resulted in a global health emergency. However, there is no vaccine or effective antiviral treatment against the newly emerged coronavirus and identifying the available therapeutics as soon as possible is critical for the response to the spread of SARS-CoV-2. Shufeng Jiedu Capsule (SFJDC), a well-known prescription of Traditional Chinese Medicine (TCM) in China, has been widely used in treating upper respiratory tract infections and acute lung injury, owing to its immunomodulatory and anti-inflammatory effects. Despite the definite evidence of effective use of SFJDC in the diagnosis and treatment of pneumonia caused by SARS-CoV-2, the underlying action mechanism remains unknown. Currently, a systematic study integrated with absorption, distribution, metabolism and excretion (ADME) evaluation, target prediction, network construction and functional bioinformatics analyses is proposed to illustrate the potential immune and anti-inflammatory mechanisms of SFJDC against SARS-CoV-2. Additionally, to further validate the reliability of the interactions and binding affinities between drugs and targets, docking, Molecular dynamics Simulations (MD) simulations and Molecular Mechanics/Poisson-Boltzmann Surface Area approach (MM-PBSA) calculations were carried out. The results demonstrate that SFJDC regulates the immunomodulatory and anti-inflammatory related targets on multiple pathways through its active ingredients, showing the potential anti-novel coronavirus effect. Overall, the work can provide a better understanding of the therapeutic mechanism of SFJDC for treating SARS-CoV-2 pneumonia from multi-scale perspectives, and may also offer a valuable clue for developing novel pharmaceutical strategies to control the current coronavirus.

Keywords: Anti-inflammatory; Coronavirus Pneumonia; Immunomodulation; Mechanism of action; SARS-CoV-2; Shufeng Jiedu Capsule.

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Conflict of interest statement

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Figures

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Graphical abstract
Fig. 1
Fig. 1
The work scheme of this study.
Fig. 2
Fig. 2
The C-T network, the active compounds and targets are denoted by the circles and octagons, respectively.
Fig. 3
Fig. 3
T-F function network, which the predicted targets related to immunomodulation and inflammation.
Fig. 4
Fig. 4
C-T-F function network, which circles and hexagons denote active compounds and corresponding immunomodulatory-related targets.
Fig. 5
Fig. 5
C-T-F function network, which circles and hexagons denote active compounds and corresponding inflammatory-related targets.
Fig. 6
Fig. 6
Gene Ontology (GO) analysis of the SFJDC targets. (A-D) GOChord and Mulberry plots to donate the relationship between GO terms and potential targets which are related to immunomodulatory and inflammatory effects, respectively (E-F) Bubble chart of the GO analysis from the targets.
Fig. 7
Fig. 7
Protein-protein interactions (PPI) PPI networks analysis. (A-B) STRING-generated PPI of targets which are belonging to the immunomodulatory and inflammatory effects, respectively. (C-D) The similarities which target families occur patterns across genomes.
Fig. 8
Fig. 8
SARS-COV-2 pathway. (A, B) KEGG enrichment analysis from the potential targets. (C) Distribution of SFJDC targets which related to immunomodulatory and anti-inflammatory pathways.
Fig. 9
Fig. 9
The trajectories of the RMSD for six complexes from C-T interactions over long MD simulations.
Fig. 10
Fig. 10
The binding modes of three complexes from C-T interactions. (A) ESR2- saikosaponin D. (B) GSK3-isaindigodione. (C) NOS2-villosol.
Fig. 11
Fig. 11
The binding modes of three complexes from C-T interactions. (A) NR3C1-stigmasterol D. (B) PPARG-glycyrol. (C) TOP2A-phillyrin.
Fig. 12
Fig. 12
H-bonding networks within the accurate binding model of the C-T complexes obtained from the MD simulations. (A) ESR2-saikosaponin D. (B) GSK3-isaindigodione. (C) NOS2-villosol. (D) NR3C1-stigmasterol D. (E) PPARG-glycyrol. (F) TOP2A-phillyrin.
Fig. 13
Fig. 13
The trajectories of the RMSD for targeting SARS-CoV-2 with chrysin, isoliquiritigenin, liquiritigenin, and quercetin over 100 ns MD simulations.
Fig. 14
Fig. 14
The stereoview of binding mode for six active compounds with SARS-COV-2. (A) Isorhamnetin. (B) Kaempferol. (C) Polydatin. (D) Quercetin. (E) Taxifolin. (F) Wogonin.
Fig. 15
Fig. 15
The accurate binding interactions of SARS-COV-2 with active compounds from SFJDC. (A) Isorhamnetin, (B) Kaempferol, (C) Polydatin, (D) Quercetin, (E) Taxifolin, and (F) wogonin.
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