Exploring the Therapeutic Efficacy: Unveiling the Active Compounds of
Huashi Baidu Granules Against COVID-19
Abstract
Background: Huashi Baidu granule (HSBD), an approved herbal
formula for treating COVID-19, demonstrates safety and efficacy. Despite
its market approval, the detailed methodology and identification of its
active components remain unexplored, leaving its bioactive constituents
and action mechanisms unclear. Methods: This study investigated
the potential mechanisms of HSBD’s active ingredient in treating
COVID-19. Our approach integrated various techniques, including the GEO
database, network pharmacology, surface plasmon resonance, molecular
docking and molecular dynamics simulations, to formulate a comprehensive
research strategy. Results: The UHPLC-QqQ-MS/MS method employed
for HSBD analysis proved stable, reliable, and reproducible. We
identified 25 principal components in HSBD, with seven compounds
detected in plasma, namely pogostone, p-hydroxybenzoic acid,
Paeoniflorin, Rhein, Emodin, ephedrine hydrochloride, and
pseudoephedrine hydrochloride. Protein-Protein Interaction (PPI) network
analysis identified MMP9 as a pivotal target, while KEGG pathway
analysis indicated that HSBD mediates its therapeutic effects on
COVID-19 primarily through the TNF-α and PI3K-AKT pathways. Surface
plasmon resonance analysis revealed that Paeoniflorin and Rhein exert
their antiviral effects by interacting with RBD and ACE2, respectively.
In contrast, Emodin’s antiviral mechanism predominantly involves binding
to MMP9. Molecular docking results indicated strong binding affinities
of Rhein and Paeoniflorin to the hACE2 protein, and high binding
affinities of Paeoniflorin, Rhein, and Emodin to the MMP9 protein, all
of which were corroborated by molecular dynamics simulations.
Conclusion: We investigated the methodology and identified the
active components of HSBD, focusing on those absorbed into the plasma,
to elucidate the effective material basis of HSBD in the treatment of
COVID-19, our research offer insightful exploration into its mechanisms
of action against COVID-19.