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. 2023 May;16(5):104663.
doi: 10.1016/j.arabjc.2023.104663. Epub 2023 Feb 15.

Anti-inflammatory or anti-SARS-CoV-2 ingredients in Huashi Baidu Decoction and their corresponding targets: Target screening and molecular docking study

Zixuan Wang  1 , Hongwei Gao  1
Affiliations

Anti-inflammatory or anti-SARS-CoV-2 ingredients in Huashi Baidu Decoction and their corresponding targets: Target screening and molecular docking study

Zixuan Wang et al. Arab J Chem. 2023 May.

Abstract

Coronavirus disease 2019 (COVID-19) is a rapidly emerging infectious disease caused by SARS-CoV-2. Inflammatory factors may play essential roles in COVID-19 progression. Huashi Baidu Decoction (HSBD) is a traditional Chinese medicine (TCM) formula that can expel cold, dispel dampness, and reduce inflammation. HSBD has been widely used for the treatment of COVID-19. However, the active ingredients and potential targets for HSBD to exert anti-inflammatory or anti-SARS-CoV-2 effects remain unclear. In this paper, the active ingredients with anti-inflammatory or anti-viral effects in HSBD and their potential targets were screened using the Discovery Studio 2020 software. By overlapping the targets of HSBD and COVID-19, 8 common targets (FYN, SFTPD, P53, RBP4, IL1RN, TTR, SRPK1, and AKT1) were identified. We determined 2 key targets (P53 and AKT1) by network pharmacology. The main active ingredients in HSBD were evaluated using the key targets as receptor proteins for molecular docking. The results suggested that the best active ingredients Kaempferol2 and Kaempferol3 have the potential as supplements for the treatment of COVID-19.

Keywords: Active ingredient; Anti-SARS-CoV-2; Anti-inflammatory; COVID-19; Target; Traditional Chinese medicine formula.

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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

Fig. 1
Fig. 1
ADMET properties of active ingredients.
Fig. 2
Fig. 2
“herb-active ingredient-target“ network.
Fig. 3
Fig. 3
PPI network.
Fig. 4
Fig. 4
Structures of the docking compounds for 2X0U and 3CQW.
Fig. 5
Fig. 5
(A) The docking pose of Kaempferol2. (B) 2D docking Interaction plots of Kaempferol2 at the 2X0U active site.
Fig. 6
Fig. 6
(A) The docking pose of Kaempferol3. (B) 2D docking Interaction plots of Kaempferol3 at the 3CQW active site.
Fig. 7
Fig. 7
The RMSD curves for the complexes.
Fig. 8
Fig. 8
Calculation flow chart.
See this image and copyright information in PMC

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