Atomic-level characterization and cilostazol affinity of poly(lactic acid) nanoparticles conjugated with differentially charged hydrophilic molecules

Indexación: Scopus.M.F.M. acknowledges support from CONICYT-PFCHA/Doctorado Nacional/2014-21140225. M.M.M. thanks the FONCyT PICT-2015-2191, CONICET PIP 11220110100992, Secyt, Universidad Nacional de Cordoba. C.V. acknowledges support from CONICYT under FONDECYT #1161438 and BASAL Grant FB0807, MECESUP PMI-UAB1301, and H2020-MSCA-RISE-2016 #734801 MAGNAMED. The authors thank the High-Performance Computational Center (CCAD UNC) and Escuela de Ingeniería Civil en Bioinformática (Universidad de Talca) for access to supercomputers.Nanotherapeutics is a promising field for numerous diseases and represents the forefront of modern medicine. In the present work, full atomistic computer simulations were applied to study poly(lactic acid) (PLA) nanoparticles conjugated with polyethylene glycol (PEG). The formation of this complex system was simulated using the reactive polarizable force field (ReaxFF). A full picture of the morphology, charge and functional group distribution is given. We found that all terminal groups (carboxylic acid, methoxy and amino) are randomly distributed at the surface of the nanoparticles. The surface design of NPs requires that the charged groups must surround the surface region for an optimal functionalization/charge distribution, which is a key factor in determining physicochemical interactions with different biological molecules inside the organism. Another important point that was investigated was the encapsulation of drugs in these nanocarriers and the prediction of the polymer-drug interactions, which provided a better insight into structural features that could affect the effectiveness of drug loading. We employed blind docking to predict NP-drug affinity testing on an antiaggregant compound, cilostazol. The results suggest that the combination of molecular dynam ics ReaxFF simulations and blind docking techniques can be used as an explorative tool prior to experiments, which is useful for rational design of new drug delivery systems. © 2018 Matus et al.https://www.beilstein-journals.org/bjnano/articles/9/12

Removal of Pharmaceuticals from an Aqueous Matrix by Adsorption on Metal–Organic Framework MIL-100(Cr)

In this work, the new class of porous materials MIL-100(Cr) was synthetized using a solvent-free methodology to evaluate the removal of the pharmaceutical contaminants Paracetamol, Ibuprofen, Metformin, or Carbamazepine from aqueous sources. This adsorbent was characterized by thermogravimetric analysis, Fourier transform infrared spectroscopy with attenuated total reflectance, Raman spectroscopy, nitrogen adsorption-desorption, and X-ray photoelectron spectroscopy. The characterization technique results indicated that the synthesized MIL-100(Cr) has a non-uniform structure of different sizes as well as a low crystallinity structure and is thermally stable up to ~ 300 °C with a surface negatively charged in the assay pH range and the presence of two types of cavities, pentagonal and hexagonal, with sizes of 1.10 nm and 1.49 nm. The results of adsorption demonstrated higher values of Carbamazepine, Paracetamol, and Ibuprofen on MIL-100(Cr) with values of 21 mg L−1, 20 mg L−1, and 17 mg L−1, respectively, while in the case of Metformin, a lower value of 12 mg L−1 was observed. The differences in the adsorption values were explained by different interactions between the pharmaceutical compounds and the MIL-100(Cr), such as π–π and electrostatic interactions and hydrogen bonds. Despite the low crystallinity observed in MIL-100(Cr), due to synthesis solvent-free methodologies used, this material maintains the structural and physicochemical characteristics required to be utilized as an adsorbent of pharmaceutical contaminants from aqueous solutions. © 2023, The Author(s), under exclusive licence to Springer Nature Switzerland AG.The authors are grateful to DI 039.321/2023 VINCI-PUCV.Peer reviewe