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. 2020 Oct 9:2020:1057648.
doi: 10.1155/2020/1057648. eCollection 2020.

Docking Studies on Potential Mechanisms for Decreasing Insulin Resistance by the Tangzhiqing Herbal Formula

Jia Hao  1 , Lifeng Han  2 , Yi Zhang  1 , Tao Wang  1
Affiliations

Docking Studies on Potential Mechanisms for Decreasing Insulin Resistance by the Tangzhiqing Herbal Formula

Jia Hao et al. Evid Based Complement Alternat Med. .

Abstract

Insulin resistance (IR) is considered as one of the principal pathways of type 2 diabetes mellitus pathogenesis and is associated with a series of abnormal signaling pathways. Tangzhiqing (TZQ) herbal formula is a well-known antidiabetic traditional Chinese medicine and has been used to treat type 2 diabetes mellitus and prediabetes for many years in China. We selected 13 natural products as representative compounds of the main active components in TZQ to investigate the interaction of these natural products with key signal proteins associated with IR using two different docking calculations. Salvianolic acids A and C (phenolic acids from Salvia miltiorrhiza), rutin (a flavonoid from Morus alba), paeoniflorin (a saponin from Paeonia lactiflora), and quercitrin (a flavonoid from Crataegus pinnatifida) showed great docking abilities towards multiple target proteins. These results have contributed to a clearer understanding regarding the regulation mechanism of TZQ on IR and have provided direction for further pharmacological studies.

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Conflict of interest statement

The authors declare that there are no conflicts of interest.

Figures

Figure 1
Figure 1
Critical signal pathways associated with IR.
Figure 2
Figure 2
Docking pocket models and redocking results (the actual conformations are showed as purple).
Figure 3
Figure 3
Interactions between PI3K binding site and ligands: (a) initial ligand; (b) top hit of CDOCKER (salvianolic acid B); (c) top hit of Ligandfit (salvianolic acid C).
Figure 4
Figure 4
Interactions between AKT binding site and ligands: (a) initial ligand; (b) top hit of CDOCKER (salvianolic acid C); (c) top hit of Ligandfit (salvianolic acid B).
Figure 5
Figure 5
Interactions between PTP1B binding site and ligands: (a) initial ligand; (b) top hit of CDOCKER (salvianolic acid C); (c) top hit of Ligandfit (salvianolic acid C).
Figure 6
Figure 6
Interactions between AMPK binding site and ligands: (a) initial ligand; (b) top hit of CDOCKER (salvianolic acid C); (c) top hit of Ligandfit (salvianolic acid A).
Figure 7
Figure 7
Interactions between PPARs binding site and ligands: (a) initial ligand; (b) top hit of CDOCKER; (c) top hit of Ligandfit.
Figure 8
Figure 8
Summarized interactions between representative compounds and key signal proteins associated with IR.
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