Dendronized vesicles: formation, self-organization of dendron-grafted amphiphiles and stability

Banerjee, Akash; Tam, Acacia; Dutt, Meenakshi

doi:10.1039/d0na00773k

Cited by 7 publications

(28 citation statements)

References 71 publications

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“…These attractive electrostatic interactions induce the dendron branches to adopt conformations which allow the terminal groups to approach the vesicle surface (Figure 1). 21 To better understand the degree of intermeshing of the branches, the conformation of the dendrons is investigated. For acidic conditions, the dendron branches have two responses to an increase in their relative concentration: (a) the branches extend away from the surface of the vesicle (see Figure S7) and (b) the branches slightly reduce their effective size (see Figure S8).…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…Long-range electrostatics using techniques such as particle mesh Ewald (PME) summation , is not employed due to the large system sizes. In an earlier study on dendronized vesicles, it is shown that the inclusion of PME does not significantly impact the results.…”

Section: Materials and Methodsmentioning

confidence: 93%

“…The system is equilibrated in the NVT ensemble at a temperature of 323 K. Finally, a production run is performed in the NPT ensemble with semi-isotropic pressure coupling for 400 ns. Details of the thermostat and barostat are provided in an earlier study …”

Section: Materials and Methodsmentioning

confidence: 99%

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Self-Organization of Mobile, Polyelectrolytic Dendrons on Stable, Amphiphile-Based Spherical Surfaces

Banerjee

Dutt

2023

Langmuir

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Spherical surfaces bearing mobile, solvophilic chains are ubiquitous. These systems are found in nature in the form of biological cells bearing carbohydrate chains, or glycans, or in drug delivery systems such as vesicles bearing polyethylene glycol chains and carrying therapeutic molecules. The self-organization of the chains on the spherical surface dictates the stability and functionality of the latter and is determined by key factors such as the interchain, chain–surface interactions, excluded volume, concentration of the chains, and external environment. This study develops a fundamental understanding of how these factors control the organization of mobile, solvophilic chains while preserving the stability of the spherical surface. To that end, the study focuses on the organization of polyamidoamine dendrons on the surface of a dipalmitoylphosphatidylcholine-based vesicle. The excluded volume of the chains and the external environment are, respectively, controlled via the dendron generation and the pH. For acidic and basic pH environments, the dendrons are extended away from the surface. As a consequence, the vesicles are able to accommodate significantly higher concentration of dendrons on their surface without rupturing. For acidic pH, the dendrons change their conformation to avoid intermeshing. However for basic pH, the dendrons only change their conformation at extremely high concentrations due to excluded volume effects. These conformational changes are attributed to the number of protonated dendron residues that vary as a function of pH. The results from this study will advance diverse subdisciplines within cell biology, biomedicine, and pharmaceuticals.

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Section: ■ Results and Discussionmentioning

confidence: 99%

Section: Materials and Methodsmentioning

confidence: 93%

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Self-Organization of Mobile, Polyelectrolytic Dendrons on Stable, Amphiphile-Based Spherical Surfaces

Banerjee

Dutt

2023

Langmuir

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“…The current library of Martini polymers comprises more than 50 different polymers. The models available range from simple linear polymers such as PEO (Figure 1D), [ 14,30,35–37 ] nylon‐6, [ 38 ] and PS, [ 28,29,39–41 ] over branched and hyperbranched polymers such as (grafted) polyamidoamine (PAMAM) [ 42–48 ] or polyethylenimine (PEI) dendrimers, [ 49–52 ] to conjugated polymers such as poly(3‐hexylthiophene) (P3HT, Figure 1F) [ 53 ] and block copolymers [ 32,54,55 ] such as PEO–PPO [ 32,56 ] or styrene– and diisobutylene–maleic acid copolymers. [ 57,58 ] Moreover, polymers have also been developed within the Dry Martini [ 59 ] version of the force field: examples include PEO, [ 60 ] PAMAM dendrimers, [ 61 ] and charged polysaccharide.…”

Section: Parametrization Strategiesmentioning

confidence: 99%

The Martini Model in Materials Science

2021

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The Martini model, a coarse‐grained force field initially developed with biomolecular simulations in mind, has found an increasing number of applications in the field of soft materials science. The model's underlying building block principle does not pose restrictions on its application beyond biomolecular systems. Here, the main applications to date of the Martini model in materials science are highlighted, and a perspective for the future developments in this field is given, particularly in light of recent developments such as the new version of the model, Martini 3.

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“…The structure and functioning of PEGylated and dendronized vesicles have been studied in many experimental works. In addition, the stability of such vesicles was studied with the help of coarse-grained simulations [ 17 , 18 , 19 ]. In these works, the vesicles obtained by the pre-insertion method were considered with modifying molecules being able to attach from both the outer and inner sides of the lipid vesicle.…”

Section: Introductionmentioning

confidence: 99%

Stability of DMPC Liposomes Externally Conjugated with Branched Polyglycerol

Beketov¹,

Михайлов

Darinskii

2022

IJMS

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Vesicles formed by DMPC liposomes externally conjugated with branched polyglycerol-dendrons as well as linear PEG in water solution were simulated using the DPD method. Such a structure of vesicles corresponds to the structure of polymer-grafted liposomes obtained experimentally by the post-insertion method, in which polymer chains are fixed on the outer surface of the liposome. The grafting density, generation number and spacer length of grafted dendrons were varied. It was shown that modification of the outer surface of liposomes due to grafting of hydrophilic dendrons has practically no effect on the size and shape of the vesicle, as well as on the morphology of the lipid membrane up to certain critical thresholds of grafting density, degree of polymerization, and generation number of grafted molecules. Exceeding the threshold values of these structural parameters leads to irreversible deformation of the lipid membrane. Diffusion through the membrane and the transition of grafted molecules from the outer surface of the liposome to the inner surface is not observed for dendrons with a generation number higher than one, even at high grafting densities. The critical values of the generation number and the characteristics of the molecular coating at these values were determined for various grafting densities and spacer lengths of the grafted chains. It was shown that the chemical potential of the grafted dendron can serve as a stability metric for the conjugated liposome. The chemical potential of grafted molecules was calculated using the mean field model of the spherical brush on the liposome surface. An analysis of the simulation data shows that, within the framework of the applicability of the mean field approach, the value of the chemical potential is a sufficient criterion for separating vesicles into stable and unstable forms. These results can be used as a guide for the experimental design of nanocontainers based on lipid vesicles with an external protective coating of branched macromolecules.

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Dendronized vesicles: formation, self-organization of dendron-grafted amphiphiles and stability

Abstract: The impact of dendron generation and concentration on nanoparticles encompassing dendron-grafted amphiphiles along with the mechanisms underlying the stability of these nanoparticles are investigated.

Cited by 7 publications

References 71 publications

Self-Organization of Mobile, Polyelectrolytic Dendrons on Stable, Amphiphile-Based Spherical Surfaces

Self-Organization of Mobile, Polyelectrolytic Dendrons on Stable, Amphiphile-Based Spherical Surfaces

The Martini Model in Materials Science

Stability of DMPC Liposomes Externally Conjugated with Branched Polyglycerol

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