Mesoscale Modeling and Experimental Study of Quercetin Organization as Nanoparticles in the Poly-lactic-co-glycolic Acid/Water System under Different Conditions

Abstract

To understand the nanoparticle formation of quercetin in the poly-lactic-co-glycolic acid/water system, a multiscale approach combining experimental, molecular, and mesoscale modelings was carried out. The evolution of interactions occurring between compounds mixed at different ratios was evaluated by the order parameter, calculated using MesoDyn simulations. The obtained results indicated that the studied systems allowed to produce spherical nanoparticles well distributed in the continuous medium (water). The fast kinetics of nanoparticle formation is reached with 10 g L–1 of poly-lactic-co-glycolic acid, 0.5 g L–1 of quercetin, and 0.5% of polyvinyl alcohol. The corresponding order parameter of water (P water) was equal to 0.018. The increase of poly-lactic-co-glycolic acid and quercetin concentrations and the lactic acid content in poly-lactic-co-glycolic acid favor the formation of nanoparticles with a large size. The formed nanoparticles were composed of quercetin in the center of the system, poly-lactic-co-glycolic acid, as the second layer, and polyvinyl alcohol as the third layer. The water is the continuous phase. The shape, the size, and the order organization of nanoparticles were checked experimentally using transmission electron microscopy and dynamic light scattering. The obtained results indicated that experimental investigations are in good agreement with the simulated ones. Therefore, computational mesoscopic modeling can be used as a successful tool to predict the behavior of quercetin/poly-lactic-co-glycolic acid/water systems under different operating conditions.

Polymeric Nanoparticles Engineered for Optimal Drug Delivery Using Atomistic Computational Simulation

“…The effect of L to G ratios on encapsulation efficiency discovered in the current study is consistent with recently published studies. 18 3.3. Effect of MPEG on the Polymeric Nanoparticle Formation.…”

“…17 It can be customized by adjusting the lactic acid and glycolic acid compositions. 18,19 The ratio of lactic acid to glycolic acid and the molecular weight of PLGA affect its properties, and each can be used as a carrier for a specific drug. 20−23 The development of polymeric nanoparticles for drug delivery has been widely reported.…”

Perspective: New directions in dynamical density functional theory

“…The relation to other relaxation models was briefly discussed in [109]. Finally, the MesoDyn software [110], which allows to simulate polymer systems based on DDFT, remains an important tool in the study of polymer dynamics [111][112][113][114][115].…”

Polylactide Perspectives in Biomedicine: From Novel Synthesis to the Application Performance

“…Furthermore, PLA can also be processed into nanoparticles to generate drug delivery systems in which the drug release rate can be controlled by varying parameters such as the processing method, the microstructure of the starting polymer, or its concentration in the organic solvent [112]. However, contradictory results are usually found when relating certain processing parameters to the final nanoparticle release kinetics [113][114][115], and hence, further studies based on the structure-property relationship are required to understand the mechanistic process occurring during nanoparticles formation to design drug nanocarriers with tailored drug release profiles [112] (Figure 3). Furthermore, the methods for preparing nanoformulations most commonly utilised at the laboratory scale, such as nanoprecipitation or emulsification-solvent evaporation, lack reproducibility between batches.…”