Computer simulations on the pH-sensitive tri-block copolymer containing zwitterionic sulfobetaine as a novel anti-cancer drug carrier

Min, Wenfeng; Zhao, Daohui; Quan, Xuebo; Sun, Delin; Li, Libo; Zhou, Jian

doi:10.1016/j.colsurfb.2017.01.033

Cited by 42 publications

(27 citation statements)

References 62 publications

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“…It may be possible that in the (also few) cases reporting successful solubilization by the zwitterionic blocks of polymers [60,77,93,94], the hydrophobic fragments contained in these blocks were responsible for the dye uptake, rather than the zwitterionic moieties. It seems, at least, that complementary electrostatic interactions support the solubilization of ionic hydrophobic guests [95,96,97], in analogy to the homogeneous mixing in the bulk of up to stoichiometric amounts of certain organic dyes by polyzwitterions [98,99]. Therefore, we undertook first experiments using solvatochromic dyes (Figure 9) to verify the possibility of UCST-triggered solubilization by our zwitterionic block copolymers.…”

Section: Resultsmentioning

confidence: 99%

Exploring Poly(ethylene glycol)-Polyzwitterion Diblock Copolymers as Biocompatible Smart Macrosurfactants Featuring UCST-Phase Behavior in Normal Saline Solution

et al. 2018

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Nonionic-zwitterionic diblock copolymers are designed to feature a coil-to-globule collapse transition with an upper critical solution temperature (UCST) in aqueous media, including physiological saline solution. The block copolymers that combine presumably highly biocompatible blocks are synthesized by chain extension of a poly(ethylene glycol) (PEG) macroinitiator via atom transfer radical polymerization (ATRP) of sulfobetaine and sulfabetaine methacrylates. Their thermoresponsive behavior is studied by variable temperature turbidimetry and 1 H NMR spectroscopy. While the polymers with polysulfobetaine blocks exhibit phase transitions in the physiologically interesting window of 30-50 • C only in pure aqueous solution, the polymers bearing polysulfabetaine blocks enabled phase transitions only in physiological saline solution. By copolymerizing a pair of structurally closely related sulfo-and sulfabetaine monomers, thermoresponsive behavior can be implemented in aqueous solutions of both low and high salinity. Surprisingly, the presence of the PEG blocks can affect the UCST-transitions of the polyzwitterions notably. In specific cases, this results in "schizophrenic" thermoresponsive behavior displaying simultaneously an UCST and an LCST (lower critical solution temperature) transition. Exploratory experiments on the UCST-transition triggered the encapsulation and release of various solvatochromic fluorescent dyes as model "cargos" failed, apparently due to the poor affinity even of charged organic compounds to the collapsed state of the polyzwitterions.

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Section: Resultsmentioning

confidence: 99%

Exploring Poly(ethylene glycol)-Polyzwitterion Diblock Copolymers as Biocompatible Smart Macrosurfactants Featuring UCST-Phase Behavior in Normal Saline Solution

et al. 2018

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“…θ ij is a delta‐correlated Gaussian randomly fluctuating variable and ω D and ω R are dimensionless weight functions for the dissipative and random processes (ω D ( r ) = [ω R ( r )] 2 ). C s is the spring constant and is set as 4 …”

Section: Simulation Methodsmentioning

confidence: 99%

Computer Simulations on the Channel Membrane Formation by Nonsolvent Induced Phase Separation

Wang

Quan

Liao

et al. 2017

Macro Theory & Simulations

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separation happens. After a certain period of phase separation, the polymer-rich phase is solidified as a membrane matrix, and the nonsolvent phase develops pore structures. The polymer concentration and nonsolvent evaporation rate are both critical factors in the phase separation process and porous structure formation. [12] Recently, a technique combining the block copolymers self-assembly and NIPS, termed as SNIPS, has attracted much attention because it yields highly ordered pores from fast one-step preparation process without any mass loss and postprocess. One of the most commonly used diblock copolymers to form ultrafiltration membrane through the SNIPS technique is polystyrene-block-poly (4-vinylpyridine) (PS-b-P4VP). Peinemann et al. [13] first reported this straightforward and very fast one-step procedure for membrane formation. Karunakaran et al. [14] investigated the effects of the solvent system and block length on the self-assemble of poly(styreneblock-polyethylene oxide) (PS-b-PEO) and found that membranes with regular porous structures only formed under the condition of specific block lengths and mixture solvents.Recently, lots of materials have been successfully fabricated into nanoporous membranes via SNIPS, such as PS-b-P2VP, [15] PS-b-P4VP, [16,17] PS-b-PEO, [18] and PS-b-PAA. [19] Preparing membrane with regular porous structure and controlling the pore sizes continue to be challenging these days. At present, some experimental methods can strictly evaluate the pore size, [20] and most SNIPS-manufactured membranes have pore size ranging between 20 and 70 nm. [12] In order to achieve nanofiltration or ultrafiltration, some strategies have been employed, such as adjusting pH, [21] postchemical functionalization, [22] and coating block copolymers onto the supporting membrane, [23] etc. For simple and economical production, we need to control the pore structure and size by adjusting the processing conditions. It is important to mention that the block copolymer assembled in solution is very sensitive to the polymer concentration.The theoretical simulation research may provide valuable microscopic insights and complement to experimental studies on the porous membrane preparation. At present, according to different temporal and spatial scales, scientists have developed different computational and theoretical methods, including the all-atom molecular dynamics, [24] coarse-grained molecular dynamics, [25] Monte Carlo, [26] self-consistent field theory, [27] dynamic density functional theory, [28] dissipative particle dynamics (DPD), [29] and Brownian dynamics, [30] etc. Recently, DPD has attracted more and more attentions as a versatile Block CopolymersThe formation of channel membrane of polystyrene-block-poly(4-vinyl pyridine) block copolymer is studied by computer simulations with the nonsolvent induced phase separation (SNIPS) method. Dissipative particle dynamics is employed to study the microphase separation process and the SNIPS mechanism. Simulation results indicate that polymer concentration has...

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“…For example, micelle formed by PEG–PE conjugates can load many types of poorly water‐soluble drugs, such as paclitaxel, tamoxifen, porphyrin, camptothecin, etc . Another advantage of biopolymer micelles is that the morphology can be tuned easily, such as spherical, cylindrical structure, and so on . This tunable morphology has obvious advantages for enhancing the transport capability of NCs in blood flow and biological barriers.…”

Section: The Common Nano‐carriers (Ncs) and Their Propertiesmentioning

confidence: 99%

Multiscale Modeling and Simulation of Nano‐Carriers Delivery through Biological Barriers—A Review

Shi

Tian

2018

Advcd Theory and Sims

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The past several decades have witnessed the explosion of nanomedicine for cancer therapy, where notable research efforts have been made in synthesizing and delivering nano-carriers (NCs) to specific tumor sites. The effective treatment of cancer with nanomedicine poses the requirements of high solubility, prolonged circulation, low toxicity, strong targeting ability, specific distribution, and high tissue penetration capability of NCs, involving interdisciplinary research and posing challenges to the community. Along with experimental contributions for the development and application of NCs to treat cancer, multiscale modeling and simulation have also made considerable contributions to the understanding of the synthesis, translocation, and delivery of NCs and their payloads. Here, recent advances of modeling and simulation work are selected to elucidate some key concepts, methods, and applications of NCs during synthesis and drug delivery, such as assembly, translocation, targeting, cellular uptake, and penetration in tissue. The advantages and limitations of each method are highlighted, and the future perspectives in this field are also discussed.

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Computer simulations on the pH-sensitive tri-block copolymer containing zwitterionic sulfobetaine as a novel anti-cancer drug carrier

Cited by 42 publications

References 62 publications

Exploring Poly(ethylene glycol)-Polyzwitterion Diblock Copolymers as Biocompatible Smart Macrosurfactants Featuring UCST-Phase Behavior in Normal Saline Solution

Exploring Poly(ethylene glycol)-Polyzwitterion Diblock Copolymers as Biocompatible Smart Macrosurfactants Featuring UCST-Phase Behavior in Normal Saline Solution

Computer Simulations on the Channel Membrane Formation by Nonsolvent Induced Phase Separation

Multiscale Modeling and Simulation of Nano‐Carriers Delivery through Biological Barriers—A Review

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