It is of great significance to study the structure property and self-assembly of amphiphilic block copolymer in order to effectively and efficiently design and prepare drug delivery systems. In this work, dissipative particle dynamics (DPD) simulation method was used to investigate the structure property and self-assembly ability of pH-responsive amphiphilic block copolymer poly(methyl methacrylate-co-methacrylic acid)-b-poly(aminoethyl methacrylate) (poly(MMA-co-MAA)-b-PAEMA). The effects of different block ratios (hydrophilic PAEMA segment and pH-sensitive PMAA segment) in copolymer on self-assembly and drug loading capacity including drug distribution were extensively investigated. The increase of hydrophilic PAEMA facilitated the formation of a typical core-shell structure as well as a hydrophobic PMAA segment. Furthermore, the optimal drug-carrier ratio was confirmed by an analysis of the drug distribution during the self-assembly process of block copolymer and model drug Ibuprofen (IBU). In addition, the drug distribution and nanostructure of IBU-loaded polymeric micelles (PMs) self-assembled from precise block copolymer (PMMA-b-PMAA-b-PAEMA) and block copolymer (poly(MMA-co-MAA)-b-PAEMA) with random pH-responsive/hydrophobic structure were evaluated, showing that almost all drug molecules were encapsulated into a core for a random copolymer compared to the analogue. The nanostructures of IBU-loaded PMs at different pH values were evaluated. The results displayed that the nanostructure was stable at pH < pKa and anomalous at pH > pKa which indicated drug release, suggesting that the PMs could be used in oral drug delivery. These findings proved that the amphiphilic block copolymer P(MMA30-co-MAA33)-b-PAEMA38 with random structure and pH-sensitivity might be a potential drug carrier. Moreover, DPD simulation shows potential to study the structure property of PMs self-assembled from amphiphilic block copolymer.
This research aimed to investigate how the relationship between counter ion and diacerein (DCN) exerts an effect on the skin penetration of DCN ion-pair compounds. After the ion-pair compounds were formed by DCN and organic amines with different functional groups, the hydrogen bond of these compounds was confirmed by Fourier-transform infrared (FTIR) spectroscopy and molecular docking. The skin of porcine ears was employed to conduct the in vitro skin penetration, DCN – triethanolamine was the most potential candidate with the Q 24h of 7.89 ± 0.38 µg/cm 2 among organic amines with different functional groups. Whereas among the homologous fatty amine, the most permeable compound was DCN – lauryl amine with the Q 24h of 11.28 ± 0.48 µg/cm 2 . Molecular simulation was employed to explore the relationship between counter ion and DCN. It was revealed by the bind energy curve that DCN had the strongest compatibility with triethanolamine among organic amines and laurylamine (N 12 ) among fatty amines. It was amazingly found that the in vitro permeation fluxes of DCN ion-pair compounds would increase with enhancing the compatibility of counter ion and DCN. These findings broadened our understanding of how the relationship between drug and counter ion affects the skin penetration of ion-pair compounds.
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