Molecular insights into the interactions between PEG carriers and drug molecules from Celastrus hindsii: a multi-scale simulation study.

Autor: Ho TH; Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City, 70000, Vietnam.; Faculty of Mechanical - Electrical and Computer Engineering, School of Technology, Van Lang University, Ho Chi Minh City, 70000, Vietnam., Tong HD; Faculty of Engineering, Vietnamese-German University (VGU), Thu Dau Mot City, Binh Duong Province, 75000, Vietnam., Trinh TT; Porelab, Department of Chemistry, Norwegian University of Science and Technology, NTNU, 7491, Trondheim, Norway. thuat.trinh@ntnu.no.
Jazyk: angličtina
Zdroj: Scientific reports [Sci Rep] 2024 Jul 22; Vol. 14 (1), pp. 16777. Date of Electronic Publication: 2024 Jul 22.
DOI: 10.1038/s41598-024-67720-4
Abstrakt: Efficient drug delivery is crucial for the creation of effective pharmaceutical treatments, and polyethylene glycol (PEG) carriers have been emerged as promising candidates for this purpose due to their bio-compatibility, enhancement of drug solubility, and stability. In this study, we utilized molecular simulations to examine the interactions between PEG carriers and selected drug molecules extracted from Celastrus hindsii: Hindsiilactone A, Hindsiiquinoflavan B, Maytenfolone A, and Celasdin B. The simulations provided detailed insights into the binding affinity, stability, and structural properties of these drug molecules when complexed with PEG carriers. A multi-scale approach combining density functional theory (DFT), extended tight-binding (xTB), and molecular dynamics (MD) simulations was conducted to investigate both unbound and bound states of PEG/drug systems. The results from DFT and xTB calculations revealed that the unbound complex has an unfavorable binding free energy, primarily due to negative contributions of delta solvation free energy and entropy. The MD simulations provided more detailed insights into the interactions between PEG and drug molecules in water solutions. By integrating the findings from the multi-scale simulations, a comprehensive picture of the unbound and bound states of PEG and drug systems were obtained. This information is valuable for understanding the molecular mechanisms governing the binding of drugs in PEG-based delivery platforms, and it contributes to the rational design and optimization of these systems.
(© 2024. The Author(s).)
Databáze: MEDLINE
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