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Issue 103, 2016
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Compatibility studies between an amphiphilic pH-sensitive polymer and hydrophobic drug using multiscale simulations

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Abstract

The compatibility of an amphiphilic pH-sensitive polymer (docosahexaenoic acid–histidine–lysine, DHA–HisXLys10) and hydrophobic drug (doxorubicin, DOX) was investigated using multiscale simulations at different pH conditions, including Blends and dissipative particle dynamics simulations. Some important elements obtained from the computer simulations were analyzed, such as Flory–Huggins interaction parameters, binding energy distributions, phase diagrams and radius distribution function. In conclusion, the pH values and the number of pH-sensitive segments (histidine) significantly influence the compatibility of DHA–HisXLys10 and DOX, resulting in different drug loading capacity and system structural stability. According to the simulation results, the compatibility of the systems at pH > 6.0 is better than that at pH < 6.0. Moreover, when the number of histidine residues is 10 or 15, the compatibility is best at pH > 6.0. Using DPD simulation, the compatibility of DHA–HisXLys10 (X = 10 or 15) and DOX is optimal when the pH is higher than 6.0, which falls in line with the results obtained from Blends simulation. Overall, when the number of histidine residues is 10 or 15 and the pH is larger than 6.0, DOX and DHA–HisXLys10 have better compatibility. So it is obvious that polymeric micelles self-assembled from DHA–His10Lys10/DHA–His15Lys10 as an ideal drug carrier have higher drug-loading capacity and more excellent stability. This work has demonstrated that multiscale simulations could be a powerful method to investigate the compatibility between polymers and drugs.

Graphical abstract: Compatibility studies between an amphiphilic pH-sensitive polymer and hydrophobic drug using multiscale simulations

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Publication details

The article was received on 20 Jun 2016, accepted on 03 Oct 2016 and first published on 12 Oct 2016


Article type: Paper
DOI: 10.1039/C6RA15950H
Citation: RSC Adv., 2016,6, 101323-101333
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    Compatibility studies between an amphiphilic pH-sensitive polymer and hydrophobic drug using multiscale simulations

    Y. Wang, J. W. Ren, C. Y. Zhang, M. Chan He, Z. M. Wu and X. D. Guo, RSC Adv., 2016, 6, 101323
    DOI: 10.1039/C6RA15950H

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