Dissipative particle dynamics simulation on phase behaviour of reduction-responsive polyprodrug amphiphile

References

• Zhang B, Zhang H, Li Y, et al. Exploring the effect of amphiphilic polymer architecture: synthesis, characterization, and self-assembly of both cyclic and linear poly(ethylene gylcol)-b-polycaprolactone. ACS Macro Lett. 2013;2:845–848.
   Web of Science ®Google Scholar
• Zhang L, Eisenberg A. Multiple morphologies of “crew-cut” aggregates of polystyrene-b-poly(acrylic acid) block copolymers. Science. 1995;268:1728–1731.
   PubMed Web of Science ®Google Scholar
• Sar P, Ghosh S, Gordievskaya YD, et al. pH-induced amphiphilicity-reversing schizophrenic aggregation by alternating copolymers. Macromolecules. 2019;52:8346–8358.
   Web of Science ®Google Scholar
• Ghosh B, Biswas S. Polymeric micelles in cancer therapy: state of the art. J Contr Release. 2021;332:127–147.
   PubMed Web of Science ®Google Scholar
• Osorno LL, Brandley AN, Maldonado DE, et al. Review of contemporary self-assembled systems for the controlled delivery of therapeutics in medicine. Nanomaterials. 2021;11:278.
   Web of Science ®Google Scholar
• Hu X, Hu J, Tian J, et al. Polyprodrug amphiphiles: hierarchical assemblies for shape-regulated cellular internalization, trafficking, and drug delivery. J Am Chem Soc. 2013;135:17617–17629.
   PubMed Web of Science ®Google Scholar
• Deng ZY, Liu SY. Controlled drug delivery with nanoassemblies of redox-responsive prodrug and polyprodrug amphiphiles. J Contr Release. 2020;326:276–296.
   PubMed Web of Science ®Google Scholar
• Luo C, Sun J, Sun B, et al. Prodrug-based nanoparticulate drug delivery strategies for cancer therapy. Trends Pharmacol Sci. 2014;35:556–566.
   PubMed Web of Science ®Google Scholar
• Qiu FY, Zhang M, Ji R, et al. Oxidation-responsive polymer-drug conjugates with a phenylboronic ester linker. Macromol Rapid Commun. 2015;36:2012–2018.
   PubMed Web of Science ®Google Scholar
• Yang K, Yang Z, Yu G, et al. Polyprodrug nanomedicines: an emerging paradigm for cancer therapy. Adv Mater. 2021. DOI:https://doi.org/10.1002/adma.202107434
   Google Scholar
• Zhu K, Liu G, Hu J, et al. Near-infrared light-activated photochemical internalization of reduction-responsive polyprodrug vesicles for synergistic photodynamic therapy and chemotherapy. Biomacromolecules. 2017;18:2571–2582.
   PubMed Web of Science ®Google Scholar
• Tan J, Deng Z, Liu G, et al. Anti-inflammatory polymersomes of redox-responsive polyprodrug amphiphiles with inflammation-triggered indomethacin release characteristics. Biomaterials. 2018;178:608–619.
   PubMed Web of Science ®Google Scholar
• Hao Q, Wang Z, Zhao W, et al. Dual-responsive polyprodrug nanoparticles with cascade-enhanced magnetic resonance signals for deep-penetration drug release in tumor therapy. ACS Appl Mater Interfaces. 2020;12:49489–49501.
   PubMed Web of Science ®Google Scholar
• Hu X, Liu G, Li Y, et al. Cell-penetrating hyperbranched polyprodrug amphiphiles for synergistic reductive milieu-triggered drug release and enhanced magnetic resonance signals. J Am Chem Soc. 2015;137:362–368.
   PubMed Web of Science ®Google Scholar
• Chu C, Lyu X, Wang Z, et al. Cocktail polyprodrug nanoparticles concurrently release cisplatin and peroxynitrite-generating nitric oxide in cisplatin-resistant cancers. Chem Eng J. 2020;402:126125.
   Web of Science ®Google Scholar
• Zhang W, Hu X, Shen Q, et al. Mitochondria-specific drug release and reactive oxygen species burst induced by polyprodrug nanoreactors can enhance chemotherapy. Nat Commun. 2019;10:1704.
   PubMed Web of Science ®Google Scholar
• Hu X, Zhai S, Liu G, et al. Concurrent drug unplugging and permeabilization of polyprodrug-gated crosslinked vesicles for cancer combination chemotherapy. Adv Mater. 2018;30:1706307.
   Web of Science ®Google Scholar
• Zhang Q, Lin JP, Wang LQ, et al. Theoretical modeling and simulations of self-assembly of copolymers in solution. Prog Polym Sci. 2017;75:1–30.
   Web of Science ®Google Scholar
• Jafari S, Zakeri R, Darbandi M. DPD simulation of non-Newtonian electroosmotic fluid flow in nanochannel. Mol Simul. 2018;44:1444–1453.
   Web of Science ®Google Scholar
• Kobayashi T, Zhang H, Fukuzawa K, et al. Effect of transverse dissipative particle dynamics on dynamic properties of nanometer-thick liquid films on solid surfaces. Mol Simul. 2020;46:1281–1290.
   Web of Science ®Google Scholar
• Geng X, Yu X, Bao L, et al. Directed transport of liquid droplets on vibrating substrates with asymmetric corrugations and patterned wettability: a dissipative particle dynamics study. Mol Simul. 2020;46:33–40.
   Web of Science ®Google Scholar
• Xiao LL, Song XJ, Chen S. Motion of a tumour cell under the blood flow at low Reynolds number in a curved microvessel. Mol Simul. 2021;47:1–9.
   Web of Science ®Google Scholar
• Rao Q, Xia Y, Li J, et al. A modified many-body dissipative particle dynamics model for mesoscopic fluid simulation: methodology, calibration, and application for hydrocarbon and water. Mol Simul. 2021;47:363–375.
   Web of Science ®Google Scholar
• Bautista-Reyes R, Soto-Figueroa C, Vicente L. Mesoscopic simulation of self-assembly of linear and dendritic copolymer poly(styrene)-b-poly(ethyleneglycol) in polar and non-polar solvents. Mol Simul. 2015;41:663–673.
   Web of Science ®Google Scholar
• Jiang J, Xiong Y, Wang M. Molecular simulation on self-assembly morphologies of rod-coil polystyrene-b-poly(ethylene glycol) copolymers in aqueous solution. Mol Simul. 2016;42:1209–1213.
   Web of Science ®Google Scholar
• Jiao G, Li Y, Qian H, et al. Disperse cyclic diblock copolymer: another promising candidate for fabricating irregular bicontinuous structure. Mol Simul. 2018;44:137–146.
   Web of Science ®Google Scholar
• Takahashi K, Koishi T. Study of the stability of long-range-ordered lamellar structures for directed self-assembly lithography, performed using dissipative particle dynamics. Mol Simul. 2015;41:1459–1465.
   Web of Science ®Google Scholar
• Guo H, Qiu X, Zhou J. Self-assembled core-shell and Janus microphase separated structures of polymer blends in aqueous solution. J Chem Phys. 2013;139:084907.
   PubMed Web of Science ®Google Scholar
• Li BY, Li YC, Lu ZY. The important role of cosolvent in the amphiphilic diblock copolymer self-assembly process. Polymer. 2019;171:1–7.
   Web of Science ®Google Scholar
• Li S, Yu C, Zhou Y. Phase diagrams, mechanisms and unique characteristics of alternating-structured polymer self-assembly via simulations. Sci China Chem. 2018;62:226–237.
   Web of Science ®Google Scholar
• Li XJ, Tang YH, Liang HJ, et al. Large-scale dissipative particle dynamics simulations of self-assembled amphiphilic systems. Chem Commun. 2014;50:8306–8308.
   PubMed Web of Science ®Google Scholar
• Li Z, Dormidontova EE. Kinetics of diblock copolymer micellization by dissipative particle dynamics. Macromolecules. 2010;43:3521–3531.
   Web of Science ®Google Scholar
• Ortiz V, Nielsen SO, Discher DE, et al. Dissipative particle dynamics simulations of polymersomes. J Phys Chem B. 2005;109:17708–17714.
   PubMed Web of Science ®Google Scholar
• Xia J, Liu D, Zhong C. Multicompartment micelles and vesicles from pi-shaped ABC block copolymers: a dissipative particle dynamics study. Phys Chem Chem Phys. 2007;9:5267–5273.
   PubMed Web of Science ®Google Scholar
• Xiao M, Xia G, Wang R, et al. Controlling the self-assembly pathways of amphiphilic block copolymers into vesicles. Soft Matter. 2012;8:3865–3874.
   Web of Science ®Google Scholar
• Zhuang ZL, Cai CH, Jiang T, et al. Self-assembly behavior of rod-coil-rod polypeptide block copolymers. Polymer. 2014;55:602–610.
   Web of Science ®Google Scholar
• Huang QJ, Xu ZW, Cai CH, et al. Micelles with a loose core self-assembled from coil-g-rod graft copolymers displaying high drug loading capacity. Macromol Chem Phys. 2020;221:2000121.
   Web of Science ®Google Scholar
• Kacar G. Molecular understanding of interactions, structure, and drug encapsulation efficiency of pluronic micelles from dissipative particle dynamics simulations. Colloid Polym Sci. 2019;297:1037–1051.
   Web of Science ®Google Scholar
• Liu H, Guo H, Zhou J. Computer simulations on the anticancer drug delivery system of docetaxel and PLGA-PEG copolymer. Acta Chim Sin. 2012;70:2445–2450.
   Web of Science ®Google Scholar
• Luo X, Wang S, Xu S, et al. Relevance of the polymeric prodrug and its drug loading efficiency: comparison between computer simulation and experiment. Macromol Theory Simul. 2019;28:1900026.
   Web of Science ®Google Scholar
• Luo Z, Jiang J. pH-sensitive drug loading/releasing in amphiphilic copolymer PAE-PEG: integrating molecular dynamics and dissipative particle dynamics simulations. J Contr Release. 2012;162:185–193.
   PubMed Web of Science ®Google Scholar
• Nie SY, Sun Y, Lin WJ, et al. Dissipative particle dynamics studies of doxorubicin-loaded micelles assembled from four-arm star triblock polymers 4AS-PCL-b-PDEAEMA-b-PPEGMA and their pH-release mechanism. J Phys Chem B. 2013;117:13688–13697.
   PubMed Web of Science ®Google Scholar
• Posocco P, Fermeglia M, Pricl S. Morphology prediction of block copolymers for drug delivery by mesoscale simulations. J Mater Chem. 2010;20:7742–7753.
   Web of Science ®Google Scholar
• Yang C, Yin L, Yuan C, et al. DPD simulations and experimental study on reduction-sensitive polymeric micelles self-assembled from PCL-SS-PPEGMA for doxorubicin controlled release. Colloids Surf B. 2021;204:111797.
   PubMed Web of Science ®Google Scholar
• Xu XD, Cheng YJ, Wu J, et al. Smart and hyper-fast responsive polyprodrug nanoplatform for targeted cancer therapy. Biomaterials. 2016;76:238–249.
   PubMed Web of Science ®Google Scholar
• Zhang X, Zhang M, Wang M, et al. Facile fabrication of 10-hydroxycamptothecin-backboned amphiphilic polyprodrug with precisely tailored drug loading content for controlled release. Bioconjug Chem. 2018;29:2239–2247.
   PubMed Web of Science ®Google Scholar
• Groot RD, Warren PB. Dissipative particle dynamics: bridging the gap between atomistic and mesoscopic simulation. J Chem Phys. 1997;107:4423–4435.
   Web of Science ®Google Scholar
• Seaton MA, Anderson RL, Metz S, et al. DL_MESO: highly scalable mesoscale simulations. Mol Simul. 2013;39:796–821.
   Web of Science ®Google Scholar
• Seaton MA. DL_MESO_DPD: development and use of mesoscale modelling software. Mol Simul. 2018;47:228–247.
   Google Scholar
• Frenkel YV, Clark AD, Das K, et al. Concentration and pH dependent aggregation of hydrophobic drug molecules and relevance to oral bioavailability. J Med Chem. 2005;48:1974–1983.
   PubMed Web of Science ®Google Scholar
• Espanol P, Warren PB. Perspective: dissipative particle dynamics. J Chem Phys. 2017;146:150901.
   PubMed Web of Science ®Google Scholar
• Feng Y, Zhang X, Li J, et al. How is a micelle formed from amphiphilic polymers in a dialysis process: insight from mesoscopic studies. Chem Phys Lett. 2020;754:137711.
   Web of Science ®Google Scholar
• Huo J, Jiang H, Chen Z, et al. Homoporous polymer membrane via forced surface segregation: a computer simulation study. Chem Eng Sci. 2018;191:490–499.
   Web of Science ®Google Scholar