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, Mengyao; Ye, Lin; Gao, Jianxu; Liu, Dongmei

doi:10.1039/d2ra00940d

Cited by 8 publications

(7 citation statements)

References 63 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…DPD can visualize the temporal and spatial variations of the involved beads; 62−64 therefore, it has been applied to evaluate and predict the solution-phase behaviors during processes such as solvent mixing 65 and drug loading. 66 In the present work, DPD simulation was first introduced to depict the oiling-out phase behavior of the drugs. Six water molecules represent one bead (Figure S5a) in the DPD simulation; therefore, the mass and radius of the bead were set at 108 aum and 8.14 Å (Text S3).…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…DPD can visualize the temporal and spatial variations of the involved beads; − therefore, it has been applied to evaluate and predict the solution-phase behaviors during processes such as solvent mixing and drug loading . In the present work, DPD simulation was first introduced to depict the oiling-out phase behavior of the drugs.…”

Section: Resultsmentioning

confidence: 99%

“…The IGMH scatter graph of IBU and IND is shown in Figure a 1 . The scatters where sign(λ 2 )ρ < 0 indicates the attractive interaction between the atoms, while sign(λ 2 )ρ > 0 represents the repulsion effects, such as the steric effect. ,, Higher values of δ g inter and absolute values of sign(λ 2 )ρ demonstrate stronger intermolecular interactions. As shown in Figure b,b 1 , the hydrogen bond may also form between IBU and water molecules, while its intensity is much weaker than that between IBU and IND molecules.…”

Section: Resultsmentioning

confidence: 99%

See 2 more Smart Citations

Highly Efficient Hydrogel Encapsulation of Hydrophobic Drugs via an Organic Solvent-Free Process Based on Oiling-Out Crystallization and a Mechanism Study

Sun,

Gao,

et al. 2024

ACS Sustainable Chem. Eng.

View full text Add to dashboard Cite

Hydrogel encapsulation of hydrophobic drugs is challenging because the hydrophilic nature of hydrogel is highly likely to result in a low loading efficiency (LE), and complex encapsulation procedures are usually inevitable in the previously reported encapsulation approaches. The objective of this study is to develop a highly efficient and ecofriendly technique for embedding hydrophobic drugs in hydrogels and provide a good guide to instruct the process design. Through the combination of oiling-out crystallization and ionotropic gelation, drug-loaded hydrogel beads were prepared via an organic solvent-free method, achieving an impressive LE of 83.3%. Apart from encapsulation of a single drug, this technique also allows the incorporation of dual drugs in the hydrogel matrix via a simple heating− cooling operation. The hydrogel encapsulation of multicomponent drug microparticles is expected to realize combination therapy, thus offering another promising way to reduce the drug dosage and minimize potential side effects. Furthermore, the oiling-out behavior was investigated using dissipative particle dynamics and density functional theory, enabling the establishment of a theoretical foundation for the design of encapsulation processes. Although ibuprofen and indomethacin were used as representative drugs in this research, this innovative technology can be effectively extended to a wide range of hydrophobic drugs.

show abstract

Section: ■ Results and Discussionmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Highly Efficient Hydrogel Encapsulation of Hydrophobic Drugs via an Organic Solvent-Free Process Based on Oiling-Out Crystallization and a Mechanism Study

Sun,

Gao,

et al. 2024

ACS Sustainable Chem. Eng.

View full text Add to dashboard Cite

show abstract

“…Compared to molecular dynamic simulation, DPD simulation significantly reduces the computational load and could realize simulation in larger time and length scales. Besides, DPD simulation maintains enough accuracy as compared to macroscale simulation [ 45 , 46 ]. Fig.…”

Section: Resultsmentioning

confidence: 99%

Reduction-responsive worm-like nanoparticles for synergistic cancer chemo-photodynamic therapy

et al. 2023

Materials Today Bio

View full text Add to dashboard Cite

“…Our model is constructed based on both our previous work and relevant studies in the field. [24][25][26][27][28][29][30][31][32][33][34][35][36][37][38][39][40][41][42] The obtained outcomes hold significant implications for comprehending the PLA-b-PEO-b-PLA drugloaded system, thereby providing valuable insights for the design and formulation of optimized polymeric micelles with enhanced drugloading capabilities.…”

mentioning

confidence: 89%

Investigation of morphology and structure of drug‐loaded PLA‐b‐PEO‐b‐PLA polymeric micelle: A dissipative particle dynamics simulations study

Liu,

Lin,

Wang

et al. 2024

J Biomed Mater Res

Self Cite

View full text Add to dashboard Cite

The dissipative particle dynamics (DPD) simulation was used to study the morphologies and structures of the paclitaxel‐loaded PLA‐b‐PEO‐b‐PLA polymeric micelle. We focused on the influences of PLA block length, PLA‐b‐PEO‐b‐PLA copolymer concentration, paclitaxel drug content on morphologies and structures of the micelle. Our simulations show that: (i) with the PLA block length increase, the self‐assemble structure of PLA‐b‐PEO‐b‐PLA copolymers with paclitaxel vary between onion‐like structure (core‐middle layer‐shell) to spherical core‐shell structure. The PEO shell thins and the size of the PLA core increases. The onionlike structures are comprised of the PEO hydrophilic core, the PLA hydrophobic middle layer, and the PEO hydrophilic shell, the distribution of the paclitaxel drug predominantly occurs within the hydrophobic intermediate layer; (ii) The system forms a spherical core‐shell structure when a small amount of the drug is added, and within a certain range, the size of the spherical structure increases as the drug amount increases. When the drug contents (volume fraction) cdrug = 10%, it can be observed that the PLA4‐b‐PEO19‐b‐PLA4 spherical structures connect to form rod‐shaped structures. With the length of PLA block NPLA = 8, as the paclitaxel drug concentrations cdrug = 4%, PEO has been insufficient to completely encapsulate the PLA and paclitaxel drug beads. To enhance drug loading capacity while maintaining stability of the system in aqueous solution, the optimal composition for loading paclitaxel is PLA4‐b‐PEO19‐b‐PLA4; the drug content is not higher than 4%; (iii) The paclitaxel‐loaded PLA4‐b‐PEO19‐b‐PLA4 micelle undergo the transition from onionlike (core‐middle layer‐shell) to spherical (core‐shell) to rod‐shaped and lamellar structure as the PLA4‐b‐PEO19‐b‐PLA4 copolymer concentration increases from ccp = 10% to 40%.

show abstract

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

Abstract: Dissipative particle dynamics simulation was used to study the morphologies and structures of blank (no drug) poly(lactic-co-glycolic acid)-b-poly(ethylene glycol)-b-poly(lactic-co-glycolic acid) polymeric micelles and the docetaxel-loaded polymeric micelles.

Cited by 8 publications

References 63 publications

Highly Efficient Hydrogel Encapsulation of Hydrophobic Drugs via an Organic Solvent-Free Process Based on Oiling-Out Crystallization and a Mechanism Study

Highly Efficient Hydrogel Encapsulation of Hydrophobic Drugs via an Organic Solvent-Free Process Based on Oiling-Out Crystallization and a Mechanism Study

Reduction-responsive worm-like nanoparticles for synergistic cancer chemo-photodynamic therapy

Investigation of morphology and structure of drug‐loaded PLA‐b‐PEO‐b‐PLA polymeric micelle: A dissipative particle dynamics simulations study

Contact Info

Product

Resources

About