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FEBS J ; 2022 Apr 05.
Artigo em Inglês | MEDLINE | ID: mdl-35380736


An approach based on the combined use of saturation transfer difference (STD), Tr-NOESY and Inter-ligand NOEs for PHArmacophore Mapping (INPHARMA) NMR techniques and docking calculations is reported, for the first time, for mapping interactions and specific binding sites of caproleic acid (10 : 1 cis-9), oleic acid (18 : 1 cis-9), linoleic acid (18 : 2 cis-9,12) and linolenic (18 : 3, cis-9,12,15) free fatty acids (FFAs) with non-labelled serum albumin (BSA/HSA). Significant negative inter-ligand NOEs between the FFAs and the drugs ibuprofen and warfarin, through competition experiments, were observed. The inter-ligand NOEs and docking calculations were interpreted in terms of competitive binding mode, the significant folding of the bis allylic region and the presence of two orientations of the FFAs in the warfarin binding site (FA7), due to two potential distinctive anchoring polar groups of amino acids. This conformational flexibility is the reason that, the location and conformational states of the FFAs in the binding site of warfarin could not be determined accurately, despite numerous available X-ray structural studies. α-Linolenic acid competes favourably with warfarin at the binding site FA7. Isothermal titration calorimetry experiments of the preformed HSA/α-linolenic acid complex upon titration with warfarin show a significant reduction in the binding constant of warfarin, in very good agreement with NMR and computational data. The combined use, therefore, of STD, Tr-NOESY and INPHARMA NMR, ITC and docking calculations may find promising applications in the field of protein-lipid recognition research.

ACS Appl Mater Interfaces ; 13(33): 39880-39893, 2021 Aug 25.
Artigo em Inglês | MEDLINE | ID: mdl-34378907


This work reports the design and fabrication of novel printed single-wall carbon nanotube (SWCNT) electrothermal Joule heating devices. The devices are directly deposited on unidirectional (UD) glass fiber (GF) fabrics. The GF-SWCNT Joule heaters were integrated during manufacturing as "system" plies in carbon fiber reinforced polymer (CFRP) composite laminates. Specific secondary functions were imparted on the composite laminate endowing thus a multifunctional character. The efficient out-of-oven curing (OOC) of a CFRP laminate was demonstrated using a sandwich configuration comprising top/bottom GF-SWCNT system plies. A total power consumption of ca. 10.5 kWh for the efficient polymerization of the thermoset matrix was required. Infrared thermography (IR-T) monitoring showed a uniform and stable temperature field before and after impregnation with epoxy resin. Quasi-static three-point bending and dynamic mechanical analysis (DMA) revealed a minor knock-down effect of the OOC-CFRP laminates properties compared to oven cured CFRPs, whereas the glass transition temperature (Tg) was almost identical. The OOC-CFRP laminates were efficient in providing additional functions such as deicing and self-sensing that are highly sought in the energy and transport sectors, i.e., wind turbine blades or aircraft wings. The novel modular design provides unique opportunities for large-area applications via multiple interconnected arrays of printed devices.

Nanomaterials (Basel) ; 10(8)2020 Jul 30.
Artigo em Inglês | MEDLINE | ID: mdl-32751589


The synthesis, molecular and morphological characterization of a 3-miktoarm star terpolymer of polystyrene (PS, M¯n = 61.0 kg/mol), polybutadiene (PB, M¯n = 38.2 kg/mol) and polyisoprene (PI, M¯n = 29.2 kg/mol), corresponding to volume fractions (φ) of 0.46, 0.31 and 0.23 respectively, was studied. The major difference of the present material from previous ABC miktoarm stars (which is a star architecture bearing three different segments, all connected to a single junction point) with the same block components is the high 3,4-microstructure (55%) of the PI chains. The interaction parameter and the degree of polymerization of the two polydienes is sufficiently positive to create a three-phase microdomain structure as evidenced by differential scanning calorimetry and transmission electron microscopy (TEM). These results in combination with small-angle X-ray scattering (SAXS) and birefringence experiments suggest a cubic tricontinuous network structure, based on the I4132 space group never reported previously for such an architecture.

Nanomaterials (Basel) ; 10(6)2020 May 31.
Artigo em Inglês | MEDLINE | ID: mdl-32486447


Nowadays, the shelf-life extension of foods is a topic of major interest because of its environmental and economic benefits. For this purpose, various methods like deep-freezing, ultra-high-temperature pasteurization, drying methods, use of chemicals, controlled-atmosphere preservation, ionizing irradiation, and were investigated. During the last years, the smart packaging for foods using natural biodegradable components is of great interest because it provides positive environmental fingerprint and high shelf-life extension. In the present work, a new nanostructured composite material, the ZnO/Na-Montmorillonite hybrid, was developed. The high antimicrobial properties of the 3-D ZnO material in combination with the high barrier and strength properties of the 2-D Na-Montmorillonite material provided a high promising component for food smart packaging applications. As an extra innovation of this process, the ZnO nanorods coated the external surface of the Na-Montmorillonite and it was not intercalated into the clay as a pillaring material. This new material was incorporated with a 3% w/w composition with a biodegradable poly(vinyl)alcohol (PVOH) polymeric matrix which also exhibits antimicrobial activity. The final product was tested via XRD, FTIR, SEM, tensile test, water sorption, water vapor permeability, oxygen permeability UV-vis, and anti-microbial activity tests and it exhibited advanced mechanical and antimicrobial properties, especially for a ZnO/Na-Montmorillonite fraction of 4:1.

Materials (Basel) ; 13(6)2020 Mar 12.
Artigo em Inglês | MEDLINE | ID: mdl-32178427


Block copolymers (BCPs), through their self-assembly, provide an excellent guiding platform for precise controlled localization of maghemite nanoparticles (MNPs). Diblock copolymers (di/BCP) represent the most applied matrix to host filler components due to their morphological simplicity. A series of nanocomposites based on diblock copolymer or triblock terpolymer matrices and magnetic nanoparticles were prepared to study and compare the influence of an additional block into the BCP matrix. MNPs were grafted with low molecular weight polystyrene (PS) chains in order to be segregated in a specific phase of the matrix to induce selective localization. After the mixing of the BCPs with 10% w/v PS-g-MNPs, nanocomposite thin films were formed by spin coating. Solvent vapor annealing (SVA) enabled the PS-g-MNPs selective placement within the PS domains of the BCPs, as revealed by atomic force microscopy (AFM). The recorded images have proven that high amounts of functionalized MNPs can be controllably localized within the same block (PS), despite the architecture of the BCPs (AB vs. ABC). The adopted lamellar structure of the "neat" BCP thin films was maintained for MNPs loading approximately up to 10% w/v, while, for higher content, the BCP adopted lamellar morphology is partially disrupted, or even disappears for both AB and ABC architectures.