The effect of chitosan and PEG polymers on stabilization of GF-17 structure: A molecular dynamics study

Asadzadeh, Homayoun; Moosavi, Ali; Arghavani, J.

doi:10.1016/j.carbpol.2020.116124

Cited by 18 publications

(6 citation statements)

References 77 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Recently, Jafari et al simulated PEG-encapsulated magainin 2 and found that the PEG-peptide interaction is significantly modulated by aromatic and basic residues of the peptide [82], and Souza et al simulated the insertion of PEG-encapsulated human beta-defensin-3 to lung surfactant models, showing that PEG chains promote the translocation of the peptide from gas phase to water phase [83]. Asadzadeh et al simulated GF-17 (17th-32nd residues of LL-37) interacting with chitosan, PEG, or both, showing that the peptide interacts more tightly with PEG than with chitosan ( Figure 3), leading to lower helicity in the presence of PEG [84]. Wu et al performed all-atom simulations of cecropin P1 grafted to the silica surface via a PEG cross-linker, showing the effect of PEG size and ionic strength on the conformation and antimicrobial activity of the peptide [79,80].…”

Section: Antimicrobial Peptidesmentioning

confidence: 99%

“…To increase their solubility and stability, PEGylated coiled coils have been experimentally synthesized by the Klok group [89][90][91][92][93], the Kros group [94][95][96][97][98][99][100][101][102][103], and the Xu group [104][105][106][107][108][109][110][111][112][113], showing membrane fusion and micelle assembly modulated by peptide sequence, PEG size and density, which have been theoretically complemented by simulations. [84]. Copyright (2020) Elsevier).…”

Section: Coiled Coil Peptidesmentioning

confidence: 99%

“…Snapshots of antimicrobial peptide GF-17 interacting with chitosan (left), PEG (middle), and both chitosan and PEG (right) (reprinted with permission from[84]. Copyright (2020) Elsevier).…”

mentioning

confidence: 99%

See 2 more Smart Citations

Molecular Simulations of PEGylated Biomolecules, Liposomes, and Nanoparticles for Drug Delivery Applications

Lee

2020

Pharmaceutics

View full text Add to dashboard Cite

Since the first polyethylene glycol (PEG)ylated protein was approved by the FDA in 1990, PEGylation has been successfully applied to develop drug delivery systems through experiments, but these experimental results are not always easy to interpret at the atomic level because of the limited resolution of experimental techniques. To determine the optimal size, structure, and density of PEG for drug delivery, the structure and dynamics of PEGylated drug carriers need to be understood close to the atomic scale, as can be done using molecular dynamics simulations, assuming that these simulations can be validated by successful comparisons to experiments. Starting with the development of all-atom and coarse-grained PEG models in 1990s, PEGylated drug carriers have been widely simulated. In particular, recent advances in computer performance and simulation methodologies have allowed for molecular simulations of large complexes of PEGylated drug carriers interacting with other molecules such as anticancer drugs, plasma proteins, membranes, and receptors, which makes it possible to interpret experimental observations at a nearly atomistic resolution, as well as help in the rational design of drug delivery systems for applications in nanomedicine. Here, simulation studies on the following PEGylated drug topics will be reviewed: proteins and peptides, liposomes, and nanoparticles such as dendrimers and carbon nanotubes.

show abstract

Section: Antimicrobial Peptidesmentioning

confidence: 99%

Section: Coiled Coil Peptidesmentioning

confidence: 99%

See 1 more Smart Citation

Molecular Simulations of PEGylated Biomolecules, Liposomes, and Nanoparticles for Drug Delivery Applications

Lee

2020

Pharmaceutics

View full text Add to dashboard Cite

show abstract

“…Such properties allow for shape-altering order-to-disorder transitions to occur. ,− The studies highlight that modeling work and simulations play a crucial role in moving protein–polymer conjugation beyond PEG. Besides covalent bioconjugation, many recent modeling studies (not discussed in this review) are dedicated to unconjugated polymers in the presence of proteins − or to other usages of polymers in novel drug delivery systems such as lipid nanoparticles, micelles or liposomes, ,, which further indicates that MD simulations have already evolved to play an integral part in characterizing polymers and establishing PEG alternatives for different pharmaceutical formulations.…”

Section: Bioconjugate Simulation Studiesmentioning

confidence: 99%

Molecular Dynamics Simulations for Rationalizing Polymer Bioconjugation Strategies: Challenges, Recent Developments, and Future Opportunities

Kehrein

Sotriffer

2023

ACS Biomater. Sci. Eng.

View full text Add to dashboard Cite

The covalent modification of proteins with polymers is a well-established method for improving the pharmacokinetic properties of therapeutically valuable biologics. The conjugated polymer chains of the resulting hybrid represent highly flexible macromolecular structures. As the dynamics of such systems remain rather elusive for established experimental techniques from the field of protein structure elucidation, molecular dynamics simulations have proven as a valuable tool for studying such conjugates at an atomistic level, thereby complementing experimental studies. With a focus on new developments, this review aims to provide researchers from the polymer bioconjugation field with a concise and up to date overview of such approaches. After introducing basic principles of molecular dynamics simulations, as well as methods for and potential pitfalls in modeling bioconjugates, the review illustrates how these computational techniques have contributed to the understanding of bioconjugates and bioconjugation strategies in the recent past and how they may lead to a more rational design of novel bioconjugates in the future.

show abstract

“…Previous studies have manifested that the hydrogen bonds play a significant role in the formation and strengthening of diverse molecular structures. 62,63 Therefore, the all-atom MD were performed to verify the presence and dig the details of the hydrogen bonding in TA and PVA. Figure 3a displayed the snapshot of simulated geometrical structure of PVA-TA with hydrogen bonds formed between them.…”

Section: Hydrogen Bonding Between Pva and Tamentioning

confidence: 99%

Drug cross‐linking electrospun fiber for effective infected wound healing

Luo

Zheng

Wang

et al. 2023

Bioengineering & Transla Med

View full text Add to dashboard Cite

The management of infected wounds is still an intractable challenge in clinic. Development of antibacterial wound dressing is of great practical significance for wound management. Herein, a natural‐derived antibacterial drug, tannic acid (TA), was incorporated into the electrospun polyvinyl alcohol (PVA) fiber (TA/PVA fiber, 952 ± 40 nm in diameter). TA worked as a cross‐linker via hydrogen bonding with PVA to improve the physicochemical properties of the fiber and to reach a sustained drug release (88% release of drug at 48 h). Improved mechanical property (0.8–1.2 MPa) and computational simulation validated the formation of the hydrogen bonds between TA and PVA. Moreover, the antibacterial and anti‐inflammatory characteristics of TA laid the foundation for the application of TA/PVA fiber in repairing infected wounds. Meanwhile, in vitro studies proved the high hemocompatibility and cytocompatibility of TA/PVA fiber. Further in vivo animal investigation showed that the TA/PVA fiber promoted the repair of infected wound by inhibiting the bacterial growth, promoting granulation formation, and collagen matrix deposition, accelerating angiogenesis, and inducing M2 macrophage polarization within 14 days. All the data demonstrated that the TA cross‐linked fiber would be a potent dressing for bacteria‐infected wound healing.

show abstract

The effect of chitosan and PEG polymers on stabilization of GF-17 structure: A molecular dynamics study

Cited by 18 publications

References 77 publications

Molecular Simulations of PEGylated Biomolecules, Liposomes, and Nanoparticles for Drug Delivery Applications

Molecular Simulations of PEGylated Biomolecules, Liposomes, and Nanoparticles for Drug Delivery Applications

Molecular Dynamics Simulations for Rationalizing Polymer Bioconjugation Strategies: Challenges, Recent Developments, and Future Opportunities

Drug cross‐linking electrospun fiber for effective infected wound healing

Contact Info

Product

Resources

About