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Molecular dynamics simulation study of glucagon-like peptide-1 receptor
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Xiao-xiao DU1, 2, Fan-cui MENG2, Wei LIU2, Li-da TANG2
Chinese Journal of New Drugs | 2021, 30(8) : 732 - 739
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Chinese Journal of New Drugs | 2021, 30(8): 732-739
Molecular dynamics simulation study of glucagon-like peptide-1 receptor
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Xiao-xiao DU1, 2, Fan-cui MENG2, Wei LIU2, Li-da TANG2
Affiliations
  • 1Pharmacy College, Tianjin Medical University, Tianjin 300070, China
  • 2Tianjin Key Laboratory of Molecular Design and Drug Discovery, Tianjin Institute of Pharmaceutical Research, Tianjin 300450, China
Published: 2021-04-30
Outline
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Objective:

To investigate the activation mechanism of glucagon-like peptide-1 receptor (GLP-1R) by molecular dynamics method.

Methods:

The active and inactive states of GLP-1R were constructed and embedded in a palmitoyl oleoyl phosphatidyl choline (POPC) bilayer. Molecular dynamics simulations were carried out on each system for 50 ns. Conformations of active and inactive states were compared, and hydrogen bond analysis, energy analysis and principal component analysis etc. were performed.

Results:

Conformation analysis showed that the N-terminal ectodomain of GLP-1R moved to the transmembrane domain in inactive state. The third intracellular loop (ICL3) was different between active and inactive states of GLP-1R, suggesting that ICL3 played a significant role in the activation of GLP-1R. The outcomes of hydrogen bond analysis and energy analysis indicated that His7*, Glu9* and Asp15* of GLP-1 were important in the binding of GLP-1R.

Conclusion:

Molecular dynamics method can be used as a supplementary tool to study the effects of GLP-1R conformational changes on its own activation and the activation mechanism of GLP-1 binding to receptors, providing theoretical guidance for the development of drugs targeting GLP-1R.

glucagon-like peptide-1 receptor  /  active state  /  inactive state  /  molecular dynamics  /  drugs
都宵晓, 孟凡翠, 刘巍, 汤立达. 胰高血糖素样肽-1受体的分子动力学模拟研究. 中国新药杂志, 2021 , 30 (8) : 732 -739 .
Xiao-xiao DU, Fan-cui MENG, Wei LIU, Li-da TANG. Molecular dynamics simulation study of glucagon-like peptide-1 receptor[J]. Chinese Journal of New Drugs, 2021 , 30 (8) : 732 -739 .
Appendix
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Year 2021 volume 30 Issue 8
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  • Online Date：2026-10-28
  • Published：2021-04-30
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  • Accepted：2020-11-30
Funding
Affiliations
    1Pharmacy College, Tianjin Medical University, Tianjin 300070, China
    2Tianjin Key Laboratory of Molecular Design and Drug Discovery, Tianjin Institute of Pharmaceutical Research, Tianjin 300450, China
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表12种不同金属材料的力学参数
科
Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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