Back to search

Article

Molecular Dynamics Insights into the Binding Interactions of Semaglutide with Human Serum Albumin

2024-12-25

Abstract excerpt

Semaglutide, a glucagon-like peptide-1 (GLP-1) analog, extends its half-life by reversibly binding to human serum albumin (HSA). To investigate binding interactions at various fatty acid sites, we performed 1.5 μs conventional molecular dynamics (cMD) simulations and molecular mechanics generalized Born surface area (MM-GBSA) free energy calculations. MM-GBSA results show that the FA3–FA4 site (referred to as FA3)...

Topics

Open a Topic to create a Post that cites this publication.

Identifiers and source

Literature Corpus work
5107f764-b11e-556c-badd-7ae35499d1d6
DOI
10.22541/au.173514456.61074903/v1
Open publication

Related research

Semantic proximity does not establish scientific evidence.

Click a neighbor to travelStep 1 · 12 closest
Interactive article relationship graphSelect a related publication card to move it into the centre and load its closest explainable connections. Solid lines are source-backed structured connections. Dashed lines are semantic discovery signals and are not scientific evidence.
Molecular Dynamics Insights into the Binding Interactions of Semaglutide with Human Serum AlbuminDOI 10.22541/au.173514456.61074903/v1
Molecular insight into the interaction between IFABP and PA by using MM-PBSA and alanine scanning methods.Semantic proximity
Structural Biophysics-Guided Computational Design of Semaglutide Analogues to Enhance GLP-1R ActivationSemantic proximity
Structural Biophysics-Guided Computational Design of Semaglutide Analogues to Enhance GLP-1R ActivationSemantic proximity
Electrostatic interaction-mediated conformational changes of adipocyte fatty acid binding protein probed by molecular dynamics simulation.Semantic proximity
Delineating the impact of pathogenic mutations on the conformational dynamics of HDL's vital protein ApoA1: a combined computational and molecular dynamic simulation approach.Semantic proximity
Drude2019IDPC polarizable force field reveals structure-function relationship of insulin.Semantic proximity
Multiple Timescale Dynamic Analysis of Functionally-Impairing Mutations in Human Ileal Bile Acid-Binding Protein.Semantic proximity
Aggregation-Prone Region Mapping in Olfactomedin Domain of Myocilin through Classical and Enhanced Sampling Molecular Dynamics SimulationsSemantic proximity
Reactive Center Loop Insertion in α-1-Antitrypsin Captured by Accelerated Molecular Dynamics Simulation.Semantic proximity
Mapping Structural Drivers of Insulin Analogs Using Molecular Dynamics and Free Energy Calculations at Insulin ReceptorSemantic proximity
Molecular dynamics-guided optimization of BGM0504 enhances dual-target agonism for combating diabetes and obesitySemantic proximity
Structural stability and aggregation behavior of the VEALYL peptide derived from human insulin: a molecular dynamics simulation study.Semantic proximity
Select a neighboring publication to make it the new centre.