Multilamellar Nanoparticles Self-Assembled from Opposite Charged Blends: Insights from Mesoscopic Simulation

Abstract

Multilamellar nanoparticles (NPs) are spontaneously formed when mixing two components with opposite charges, meaningful for drug delivery. However, details of NPs association and mechanisms of this process remain largely unknown, due to the limitation of experimental technique. In this work, we use dissipative particle dynamics (DPD) simulation for the first time to determine the structure−property relationships of multilamellar NPs formed by charged blends. As a case study, a system with polyanionic fondparinux (Fpx) and cationic derivatives squalenoyl (CSq, including Sq + and Sq ++ ) in aqueous media is investigated, with a focus on the optimized formation condition and mechanism of regular spherical multilamellar NPs. In particular, we find that highly ordered multilamellar structures tend to form when the nonbonded interaction between Fpx−CSq and hydrophobic interaction contributed by CSq are well-balanced. The DPD results strongly agree with corresponding experimental results of this novel nanoparticulate drug carrier. This study could help develop promising multilamellar NPs formed by charged blends through self-assembly for drug delivery.

A unique multidrug nanomedicine made of squalenoyl-gemcitabine and alkyl-lysophospholipid edelfosine

“…These results indicated that SQ-gem/EF NAs were stable with no signs of particle disruption, agglomeration or precipitation, probably due to the presence of a complementary amphiphilic compound such as EF in the NAs. Nie et al suggested that a regular multilamellar structure at the proper concentration ratio of components is a key factor for optimal stability [48]. The colloidal properties of the NAs were evaluated in this experiment at4 °C with regard to future administrations.…”

DPD Modelling of the Self- and Co-Assembly of Polymers and Polyelectrolytes in Aqueous Media: Impact on Polymer Science

“…Analogously to the previous paper, the increased solubility of histidine units upon the protonation was treated by a significant decrease in the repulsion parameter between the protonated histidine and water. We are of the opinion that simulations of polyelectrolytes that do not take into account real physics and ignore electrostatic interactions [176][177][178][179][180][181][182][183][184][185][186], even though they are fast and can emulate some properties (if the interaction parameters are suitably set to reproduce experimental data), fail to describe correctly the general trends of the behaviour (not speaking of their prediction), simply because they do not capture the behaviour of counterions, the entropy of which acts as a decisive driving force of the electrostatic co-assembly.…”

Dissipative particle dynamic simulation on the assembly and release of siRNA/polymer/gold nanoparticles based polyplex

“…The repulsive parameter between bead and lies on the underlying atomistic interactions which is linearly related to the Flory‐Huggins parameters as given by the following formulas: where is equal to 78 . For binary components and , the Flory–Huggins parameter can be estimated by Eq.…”