Multi-scale modeling of polymer–drug interactions and their impact on the structural evolutions in PLGA-tetracycline films

Scale-Dependent Miscibility of Polylactide and Polyhydroxybutyrate: Molecular Dynamics Simulations

“…Therefore, using atomistic simulations to evaluate miscibility and the dominant physical mechanisms has attracted a continuing attention of researchers. [32][33][34][35][36][37][38][39][40][41][42][43] MD simulations have been used to study the glass transition to predict miscibility of blended polymers. 33,[35][36][37] It has been established that interchain pair correlation functions may reflect structural properties of samples which can directly be related to miscibility.…”

“…33,[35][36][37] It has been established that interchain pair correlation functions may reflect structural properties of samples which can directly be related to miscibility. 32,34,35,38,39,42 In addition, the Flory-Huggins theory has been applied to shed light on the possibility for some polymers to be miscible. [32][33][34][35][36][37][38][39][40][41]43 Typically, two criteria for miscibility are utilized when using the Flory-Huggins approach: 1) for a miscible composition, the interaction parameter χ has to be lower than some critical value cr χ (see Supporting Information for the details) and 2) the solubility parameters ( δ ) have to be close enough to each other.…”

“…[32][33][34][35][36][37][38][39][40][41][42][43] Our previous study 45 has shown that the simulation times required for a proper equilibration of polymer samples can reach microseconds.…”

“…This contradicts the previous simulations which reported that MD method can be used to judge miscibility on the basis of the Flory-Huggins parameter. [32][33][34][35][36][37][38][39][40][41] The methodological result of this study is that the solubility parameter can be used for studying miscibility of polymers by atomistic MD simulations in system such as the current one.…”

Nanoparticles

“…The inherent negative surface charge of PLGA additionally helps to prevent undesirable toxic interactions with negatively charged cellular membranes 2 . Unfortunately, PLGA is not a perfect material as it can have issues with burst release of encapsulated drugs 1,175 , and can have unexpected drug-polymer interactions 176 . Additionally, it can be difficult to ensure monodisperse production and scaling to commercial production with PLGA 177 .…”