Supramolecular interaction in the action of drug delivery systems

Geng, Wen-Chao; Jiang, Ze-Tao; Chen, Shi-Lin; Guo, Dong-Sheng

doi:10.1039/d3sc04585d

Cited by 5 publications

(1 citation statement)

References 138 publications

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“…46 The absence of self-assembly in certain simulations, as shown in Figures S1 and S2, where GEM and copolymer (PLGA-MPEG, PLLGA-MPEG, and PLGGA-MPEG) molecules are dispersed and far apart in the simulation box, indicates that no clustering occurs at low concentrations of molecules, resulting in the absence of strong, specific interactions between the carrier and the drug molecules. 47 Figures S1−S9 show a systematic study of the formation of polymeric nanoparticles in different systems, revealing a similar assembly pattern. The self-assembly process of drugs and copolymers can be divided into four states, as can be seen in Figure 2a.…”

Section: Resultsmentioning

confidence: 81%

Polymeric Nanoparticles Engineered for Optimal Drug Delivery Using Atomistic Computational Simulation

Choodet,

Toomjeen,

Chuaephon

et al. 2024

ACS Appl. Nano Mater.

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Amphiphilic molecules can self-assemble into a wide range of morphologies, making them a promising candidate for drug delivery. Poly(lactic-co-glycolic acid)–poly(ethylene glycol) methyl ether (PLGA-MPEG), which is an amphiphilic copolymer, is a broadly used biodegradable drug carrier for drug delivery systems. In this study, computational molecular dynamics (MD) simulations were used to tailor polymeric nanoparticles with improved drug delivery efficacy. To optimize drug loading, customized copolymers with varying lactic acid to glycolic acid ratios, as well as the length of the MPEG chain, were considered. These simulations were carried out with varying amounts of the drug and copolymers. Our findings suggest the optimized conditions under which gemcitabine (GEM) was efficiently encapsulated in polymeric nanoparticles. The simulations reveal that varying the proportions of lactic and glycolic acid and MPEG chain lengths in copolymers can improve drug encapsulation efficiency. Increasing the glycolic content of the copolymers resulted in better GEM encapsulation, which corresponded to a higher binding energy. The strong interaction energy between GEM and the glycolic acid-rich copolymer suggested that the drug might have a slow-release profile. GEM and PLGGA-MPEGn have a higher average number of hydrogen bonds than that with PLGA-MPEGn and PLLGA-MPEGn. This indicates that the copolymer’s flexibility increased as the concentration of glycolic acid in the copolymer increased, promoting the better formation of polymeric nanoparticles. This study has the potential to pave the way for the fabrication of polymeric nanocarriers capable of efficiently encapsulating drugs.

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Section: Resultsmentioning

confidence: 81%