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Research Article
Yong-Lin WANG
Henan University of Chinese Medicine
Corresponding Author
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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.
Keywords
DPP-Ⅳ, Xiaokean, Docking, Molecular dynamics, MM/PBSA, Binding free energy
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Posted 16 Mar, 2021
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This preprint is under consideration at Journal of Molecular Modeling. A preprint is a preliminary version of a manuscript that has not completed peer review at a journal. Research Square does not conduct peer review prior to posting preprints. The posting of a preprint on this server should not be interpreted as an endorsement of its validity or suitability for dissemination as established information or for guiding clinical practice.
Learn more about In Review
Research Article
Yong-Lin WANG
Henan University of Chinese Medicine
Corresponding Author
Badges
Prescreen
This manuscript passed our Prescreen assessment
Complete author information
Appropriate declaration statements
Potential risks to human health
Prescreen
Peer Review Timeline
CURRENT STATUS: Under Revision
Version 1
Posted 16 Mar, 2021
No community comments so far
Editor invited
On 16 Mar, 2021
Editor assigned
On 15 Mar, 2021
First submitted
On 12 Mar, 2021
Editorial decision: Revise before review
On 26 Jan, 2021
Metrics
Comments: 0
PDF Downloads: ...
HTML Views: ...
License:
This work is licensed under a CC BY 4.0 License. Read Full License
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
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