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. 2023 Aug 28:14:1220368.
doi: 10.3389/fphar.2023.1220368. eCollection 2023.

Micro-simulation insights into the functional and mechanistic understanding of glycyrrhizin against asthma

Jian-Hong Qi  1 , Dong-Chuan Xu  2 , Xiao-Long Wang  3   2   3 , Ding-Yuan Cai  1 , Yi Wang  1 , Wei Zhou  1
Affiliations

Micro-simulation insights into the functional and mechanistic understanding of glycyrrhizin against asthma

Jian-Hong Qi et al. Front Pharmacol. .

Abstract

Asthma is a common chronic respiratory disease, which causes inflammation and airway stenosis, leading to dyspnea, wheezing and chest tightness. Using transgelin-2 as a target, we virtually screened the lead compound glycyrrhizin from the self-built database of anti-asthma compounds by molecular docking technology, and found that it had anti-inflammatory, anti-oxidative and anti-asthma pharmacological effects. Then, molecular dynamics simulations were used to confirm the stability of the glycyrrhizin-transgelin-2 complex from a dynamic perspective, and the hydrophilic domains of glycyrrhizin was found to have the effect of targeting transgelin-2. Due to the self-assembly properties of glycyrrhizin, we explored the formation process and mechanism of the self-assembly system using self-assembly simulations, and found that hydrogen bonding and hydrophobic interactions were the main driving forces. Because of the synergistic effect of glycyrrhizin and salbutamol in improving asthma, we revealed the mechanism through simulation, and believed that salbutamol adhered to the surface of the glycyrrhizin nano-drug delivery system through hydrogen bonding and hydrophobic interactions, using the targeting effect of the hydrophilic domains of glycyrrhizin to reach the pathological parts and play a synergistic anti-asthmatic role. Finally, we used network pharmacology to predict the molecular mechanisms of glycyrrhizin against asthma, which indicated the direction for its clinical transformation.

Keywords: asthma; glycyrrhizin; mechanism; simulation; transgelin-2.

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Conflict of interest statement

The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest.

Figures

FIGURE 1
FIGURE 1
Molecular docking model. Notes: The left side was 3D models and the right side was 2D models. (A) glycyrrhizin-transgelin-2. (B) TSG12-transgelin-2.
FIGURE 2
FIGURE 2
Dynamics simulation of complexes. Notes: (A) RMSD. (B) RMSF. (C) Hydrogen bond numbers. (D) Energy.
FIGURE 3
FIGURE 3
Self-assembly simulation of glycyrrhizin. Notes: (A) The structure of glycyrrhizin: the green sphere is C, the red sphere is O, and the white sphere is H. (B) Self-assembly simulation of 10 glycyrrhizin in aqueous solution. (C) Data analysis after simulation: RMSD, hydrogen bonds and energy.
FIGURE 4
FIGURE 4
Mechanistic simulation underlying the synergistic effects of glycyrrhizin and salbutamol against asthma. Notes: (A) RMSD. (B) Hydrogen bond numbers. (C) Energy. (D) Self-assembly simulation of 33 glycyrrhizin and 11 salbutamol in aqueous solution. (E) Possible mechanism underlying the synergistic effects of glycyrrhizin and salbutamol against asthma.
FIGURE 5
FIGURE 5
Molecular mechanisms of glycyrrhizin against asthma. Notes: (A) Venn diagram of the intersection target of glycyrrhizin and asthma. (B) PPI network: The larger the node, the darker the color, indicating that the node is more important; the thicker the edge, the darker the color, indicating that the edge is more important. (C) GO analysis: BP, CC and MF. (D) KEGG analysis. (E) Ingredient-target-signaling pathway network: the blue is ingredient, the yellow is the target, the green is the signaling pathway, and the red is disease.
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