作者
Khyati Girdhar, Budheswar Dehury, Mahender Kumar Singh, Vineeth P Daniel, Abhinav Choubey, Surbhi Dogra, Sunil Kumar, Prosenjit Mondal
发表日期
2019
期刊
Journal of Biomolecular Structure and Dynamics
卷号
37
期号
15
页码范围
3976-3986
出版商
Taylor & Francis
简介
The glucagon-like peptide-1 receptor (GLP-1R) is a well-known target of therapeutics industries for the treatment of various metabolic diseases like type 2 diabetes and obesity. The structural–functional relationships of small molecule agonists and GLP-1R are yet to be understood. Therefore, an attempt was made on structurally known GLP-1R agonists (Compound 1, Compound 2, Compound A, Compound B, and (S)-8) to study their interaction with the extracellular domain of GLP-1R. In this study, we explored the dynamics, intrinsic stability, and binding mechanisms of these molecules through computational modeling, docking, molecular dynamics (MD) simulations and molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) binding free energy estimation. Molecular docking study depicted that hydrophobic interaction (pi–pi stacking) plays a crucial role in maintaining the stability of the complex, which …
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