Xiao-Ke-An, a traditional Chinese medicine formula against diabetes in China, is reported inhibitory activity on Dipeptidyl peptidase-4 (DPP-4). However, its molecular mechanism is still unclear due to the complexity of its components. In this study, a combination of molecular docking, molecular dynamics (MD) and molecular mechanics/Poisson Boltzmann surface area (MM-PBSA) method was conducted. The results show that multiple components of Xiao-Ke-An can take effect on DPP-4 together, which could be the part of the hypoglycemic mechanism of Xiao-Ke-An. Of the eight selected compounds, MOL003714 shows the highest activity for inhibiting DPP-4 with the binding free energy of -44.14 kcal·mol− 1 via binding to the S2 and S'1 subsites of DPP-4, which could be a potent inhibitor for DPP-4. This study provided theoretical basis for the discovery and modification of natural DPP-4 inhibitors and the deeply insight into Xiao-Ke-An.
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Posted 16 Mar, 2021
On 16 Mar, 2021
On 15 Mar, 2021
On 12 Mar, 2021
On 26 Jan, 2021
Posted 16 Mar, 2021
On 16 Mar, 2021
On 15 Mar, 2021
On 12 Mar, 2021
On 26 Jan, 2021
Xiao-Ke-An, a traditional Chinese medicine formula against diabetes in China, is reported inhibitory activity on Dipeptidyl peptidase-4 (DPP-4). However, its molecular mechanism is still unclear due to the complexity of its components. In this study, a combination of molecular docking, molecular dynamics (MD) and molecular mechanics/Poisson Boltzmann surface area (MM-PBSA) method was conducted. The results show that multiple components of Xiao-Ke-An can take effect on DPP-4 together, which could be the part of the hypoglycemic mechanism of Xiao-Ke-An. Of the eight selected compounds, MOL003714 shows the highest activity for inhibiting DPP-4 with the binding free energy of -44.14 kcal·mol− 1 via binding to the S2 and S'1 subsites of DPP-4, which could be a potent inhibitor for DPP-4. This study provided theoretical basis for the discovery and modification of natural DPP-4 inhibitors and the deeply insight into Xiao-Ke-An.
Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
Loading...