LIN Gui-yuan, YAO Hua-cong, ZHENG Xi-na, et al. Virtual Screening for Effective Components in Commonly Used Anti-diabetic Traditional Chinese Medicines Based on Molecular Docking Technology[J]. Chinese journal of experimental traditional medical formulae, 2015, 21(15): 202-206.
DOI:
LIN Gui-yuan, YAO Hua-cong, ZHENG Xi-na, et al. Virtual Screening for Effective Components in Commonly Used Anti-diabetic Traditional Chinese Medicines Based on Molecular Docking Technology[J]. Chinese journal of experimental traditional medical formulae, 2015, 21(15): 202-206. DOI: 10.13422/j.cnki.syfjx.2015150202.
Virtual Screening for Effective Components in Commonly Used Anti-diabetic Traditional Chinese Medicines Based on Molecular Docking Technology
Objective: To analyze pharmacodynamic material basis and mechanism for commonly used anti-diabetic traditional Chinese medicine by molecular docking technology
in order to provide a theoretical basis for modern studies on anti-diabetic traditional Chinese medicines. Method: Chemical components of anti-diabetic traditional Chinese medicines were collected based on literatures to establish the structure database.With seven diabetes therapeutic targets such as dipeptidyl peptidase-IV as the study objects
virtual screening was conducted by the Surflex-Dock module of Sybyl software.With scoring function Total-Score as the standard
interactions between components of traditional Chinese medicine and targets were evaluated.With the Total-Score value at 7
molecules with high score were screened out to further compared with anti-diabetic western medicines in the market in terms of the drug-likeness. Result: There were 52
28
32
150
47
41 and 33 chemical components well combined with dipeptidyl peptidase-IV
glycogen synthase kinase-3
peroxisome proliferator-activated receptor gamma
alpha-glucosidaseare
glucokinase
sodium glucose cotransporter 2 and angiotensin converting enzyme.These small molecule compounds obtained by virtual screening were similar to the western medicine in the market in terms of the drug-likeness. Conclusion: Molecular docking technology can explain pharmacodynamic material basis and mechanism of anti-diabetic traditional Chinese medicines to some extent and provide clues for modern studies on anti-diabetic traditional Chinese medicines.
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