In silico investigations of albumin-GLP-1 receptor agonist complexes for diabetes drug delivery applications

This paper describes the specific conformational folding patterns and residues involved in stabilizing the Glucagon-like Peptide-1 Receptor Agonist (GLP-1 RA) peptide-albumin protein complex using molecular dynamic (MD) simulations and surface plasmon resonance (SPR). We quantified the binding energ...

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Vydané v:Computational and structural biotechnology journal Ročník 27; s. 4936 - 4942
Hlavní autori: Murphy, Gillian, Cheung, David, Fitzgerald, Michael, Pandit, Abhay
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: Netherlands Elsevier B.V 2025
Elsevier
Predmet:
Albumin
Biomaterials
Computational modelling
GLP-1 agonists
T2DM
C
RU
Evdw
H
VdW
MM-PBSA
K
NVT
PDB
Biomaterials
ΔGtr
NPT
S
GSA
SPR
Rg
G/∆Gbind
HSA
CHARMM
GLP-1 RA
GLP-1
EMM
GLP-1 agonists
Computational modelling
ICHEC
Albumin
PME
Eint
SMD
TNBS
LINCS
Eelec
Ka
GPB
Kd
SASA
TIP3P
FA
Atm
ISSN:2001-0370, 2001-0370
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Popis
Shrnutí:This paper describes the specific conformational folding patterns and residues involved in stabilizing the Glucagon-like Peptide-1 Receptor Agonist (GLP-1 RA) peptide-albumin protein complex using molecular dynamic (MD) simulations and surface plasmon resonance (SPR). We quantified the binding energies, thermodynamics, conformational shifts and specific residue-residue interactions of the peptide-albumin complex. The study presents molecular-level findings of the relationship between these interactions and the formation of amide bonds in a PEGylated hydrogel drug delivery system. This research outlines the potential of harnessing MD simulations as a biomaterial characterisation tool, giving deeper insights beyond the established in vitro methods. Further research in this field could lead to advancements in the rational design and development of next generation controlled release formulations and long-acting GLP-1 RA therapeutics. [Display omitted]
Bibliografia:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:2001-0370
2001-0370
DOI:10.1016/j.csbj.2025.11.007