Insights into the molecular mechanism of positive cooperativity between partial agonist MK-8666 and full allosteric agonist AP8 of hGPR40 by Gaussian accelerated molecular dynamics (GaMD) simulations

Insights into the molecular mechanism of positive cooperativity between partial agonist MK-8666 and full allosteric agonist AP8 of hGPR40 by Gaussian accelerated molecular dynamics (GaMD) simulations

Activation of human free fatty acid receptor 1 (FFAR1, also called hGPR40) enhances insulin secretion in a glucose-dependent manner. Hence, the development of selective agonist targeting hGPR40 has been proposed as a therapeutic strategy of type 2 diabetes mellitus. Some agonists targeting hGPR40 we...

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Bibliographic Details
Main Authors: Xiaoli An, Qifeng Bai, Zhitong Bing, Huanxiang Liu, Xiaojun Yao
Format: Article
Language:English
Published: Elsevier 2021-01-01
Series:Computational and Structural Biotechnology Journal
Subjects:
hGPR40
Positive binding cooperativity
Partial agonist
AgoPAM
Gaussian accelerated molecular dynamics simulation
Online Access:http://www.sciencedirect.com/science/article/pii/S2001037021002981

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http://www.sciencedirect.com/science/article/pii/S2001037021002981

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