Mesoscopic simulation studies on the formation mechanism of drug loaded polymeric micelles

Yan, Wang; Zhu, Dan; Zhou, Jian; Wang, Qi Lei; Zhang, Can Yang; Liu, Yue Jin; Wu, Zhi Min; Guo, Xin Dong

doi:10.1016/j.colsurfb.2015.09.049

Cited by 24 publications

(24 citation statements)

References 43 publications

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“…When the c cp further increases from 30% to 40%, the distribution of the E, L, G beads narrows again, the E beads are distributed on both sides of the L and G beads [Fig. S2g and h † ], which is consistent with the lamellar structure 31 [ Fig. 3g1–h2 ].…”

Section: Resultssupporting

confidence: 67%

“…Guo et al have reported that there should be a limit to the capacity of the micelle-loading drug molecules. 31 In order to verify the argument, the morphologies snapshots (a1–h1) and their sectional views (a2–h2) of the Dtx-loaded PLGA 3 - b -PEG 7 - b -PLGA 3 micelles at different content of Dtx drugs are explored by DPD simulation, as shown in Fig. 8 .…”

Section: Resultsmentioning

confidence: 94%

“…6e1–f2 ]. A lamellar structure 31 is gradually formed when the concentration of PLGA 3 - b -PEG 7 - b -PLGA 3 copolymers is further increased to c cp = 30% and 40% [ Fig. 6g1–h2 and S6g, h † ].…”

Section: Resultsmentioning

confidence: 99%

“…The solubility parameter can be calculated by molecular dynamics simulations from the chemical structure of the molecular fragments. 31 …”

Section: Methodsmentioning

confidence: 99%

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DPD simulations on morphologies and structures of blank PLGA-b-PEG-b-PLGA polymeric micelles and docetaxel-loaded PLGA-b-PEG-b-PLGA polymeric micelles

Wang

Gao

et al. 2022

RSC Adv.

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Section: Resultssupporting

confidence: 67%

Section: Resultsmentioning

confidence: 94%

Section: Resultsmentioning

confidence: 99%

“…The solubility parameter can be calculated by molecular dynamics simulations from the chemical structure of the molecular fragments. 31 …”

Section: Methodsmentioning

confidence: 99%

See 2 more Smart Citations

DPD simulations on morphologies and structures of blank PLGA-b-PEG-b-PLGA polymeric micelles and docetaxel-loaded PLGA-b-PEG-b-PLGA polymeric micelles

Wang

Gao

et al. 2022

RSC Adv.

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“…The structure similar to the benzene ring structure is symbolized as bead S2. To make sure that one bead does not contain too many atoms, we have divided this part as four beads for four rings . Since there is the rigid structure of SRB, we set several geometric constraints in order to maintain the consistency of the coarse-grained model and the all-atom model (Figure S1).…”

Section: Simulation Methodologymentioning

confidence: 99%

Mesoscopic Simulation for the Effect of Cross-Linking Reactions on the Drug Diffusion Properties in Microneedles

Feng

Zhang

et al. 2021

J. Chem. Inf. Model.

Self Cite

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The drug diffusion issue in microneedles is the focus of its medical application. It will not only affect the distribution of drugs in the needle body but will also have an impact on the drug release performance of the microneedle. The utilization of cross-linked polymer materials to obtain the drug diffusion control has been experimentally verified as a feasible method. However, the mechanism research on the molecular level is still incomplete. In this study, the dissipative particle dynamics (DPD) simulation has been applied to study the effect of the crosslinking reaction on drug diffusion in hyaluronic acid microneedles. We have discovered that when the cross-linking degree reaches 90%, the diffusion coefficient of the drug is 6.45 times lower than that of the uncross-linked system. The main reason for the decline in drug diffusion ability is that the cross-linking reaction varies the conformation of the polymer. The amplification in the cross-linking degree makes the polymer coils more compact and approach each other, finally forming a continuously distributed cross-linked network, which reduces its degradation rate in the body. Simultaneously, these cross-linked networks can also hinder the interaction of soluble drugs with water, thereby preventing the premature release of drugs. The simulation results are consistent with the data collected in the previous microneedle experiment. This work will be an extension of DPD simulation in the application of biological materials. HIGHLIGHT FOR REVIEWERS• Cross-linking reaction model is established in the DPD simulation for microneedle research. • The cross-linking reaction inhibits the diffusion of the drug by hindering the interaction between the drug and the water molecules. • The amplification in the cross-linking degree leads to a continuously distributed cross-linked network. • The simulation results are consistent with the data collected in the previous microneedle experiment.

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Molecular Modeling in Drug Delivery: Polymer Protective Coatings as Case Study

Bunker,

Kehrein

2024

Exploring Computational Pharmaceutics ‐ AI and Modeling in Pharma 4.0

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Mesoscopic simulation studies on the formation mechanism of drug loaded polymeric micelles

Cited by 24 publications

References 43 publications

DPD simulations on morphologies and structures of blank PLGA-b-PEG-b-PLGA polymeric micelles and docetaxel-loaded PLGA-b-PEG-b-PLGA polymeric micelles

DPD simulations on morphologies and structures of blank PLGA-b-PEG-b-PLGA polymeric micelles and docetaxel-loaded PLGA-b-PEG-b-PLGA polymeric micelles

Mesoscopic Simulation for the Effect of Cross-Linking Reactions on the Drug Diffusion Properties in Microneedles

Molecular Modeling in Drug Delivery: Polymer Protective Coatings as Case Study

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