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

Abstract 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) c drug = 10%, it can be observed that the PLA 4 ‐ b ‐PEO 19 ‐ b ‐PLA 4 spherical structures connect to form rod‐shaped structures. With the length of PLA block N PLA = 8, as the paclitaxel drug concentrations c drug = 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 PLA 4 ‐ b ‐PEO 19 ‐ b ‐PLA 4 ; the drug content is not higher than 4%; (iii) The paclitaxel‐loaded PLA 4 ‐ b ‐PEO 19 ‐ b ‐PLA 4 micelle undergo the transition from onionlike (core‐middle layer‐shell) to spherical (core‐shell) to rod‐shaped and lamellar structure as the PLA 4 ‐ b ‐PEO 19 ‐ b ‐PLA 4 copolymer concentration increases from c cp = 10% to 40%.