Acetylated cashew gum-based nanoparticles for the incorporation of alkaloid epiisopiloturine

The natural alkaloid epiisopiloturine has recently become the focus of study for various medicinal properties, particularly for its anti-inflammatory and antischistosomal effect. The incorporation of active molecules in natural polymeric matrices has garnered increasing interest during recent decades. A new derivative of cashew gum successfully obtained by gum acetylation has shown great potential as a carrier in controlled drug release systems. In this work, epiisopiloturine was encapsulated in acetylated cashew gum nanoparticles in order to increase solubility and allow slow release, whereas the morphology results were supported by computer simulations. The particles were produced under a variety of conditions, and thoroughly characterized using light scattering and microscopic techniques. The particles were spherical and highly stable in solution, and showed drug incorporation at high levels, up to 55% efficiency. Using a dialysis-based in vitro assay, these particles were shown to release the drug via a Fickian diffusion mechanism, leading to gradual drug release over approximately 6 h. These nanoparticles show potential for the use as drug delivery system, while studies on their potential anti-inflammatory action, as well as toxicity and efficacy assays would need to be performed in the future to confirm their suitability as drug delivery candidates.This work was conducted in partnership with the Polymer Laboratory of the Federal University of Ceará for polymer modification. The authors thanks Foundation for Science and Technology (FCT) for the fellowships SFRH/BD/97995/2013 (AP) and SFRH/BD/95983/2013 (MPA), in the context of the POCH program. The work at UCIBIO/REQUIMTE was supported by FCT through project UID/MULTI/04378/2013 – POCI/01/0145/FEDER/007728 with financial support from FCT/MCTES through national funds and co-financed by FEDER, under the Partnership Agreement PT2020. The work at REQUIMTE/LAQV received financial support from the European Union (FEDER funds through COMPETE) and National Funds (FCT) through project UID/QUI/50006/2013. The computational time was provided by GRID-Unesp, SICC/IFSP and CENAPAD/SP. The authors also acknowledge CNPq and CAPES for a scholarship and financial aid.info:eu-repo/semantics/publishedVersio

Neuroprotective effects on microglia and insights into the structure–activity relationship of an antioxidant peptide isolated from Pelophylax perezi

© 2022 The Authors. Journal of Cellular and Molecular Medicine published by Foundation for Cellular and Molecular Medicine and John Wiley & Sons Ltd. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly citedTryptophyllins constitute a heterogeneous group of peptides that are one of the first classes of peptides identified from amphibian's skin secretions. Here, we report the structural characterization and antioxidant properties of a novel tryptophyllin-like peptide, named PpT-2, isolated from the Iberian green frog Pelophylax perezi. The skin secretion of P. perezi was obtained by electrical stimulation and fractionated using RP-HPLC. De novo peptide sequencing was conducted using MALDI MS/MS. The primary structure of PpT-2 (FPWLLS-NH2 ) was confirmed by Edman degradation and subsequently investigated using in silico tools. PpT-2 shared physicochemical properties with other well-known antioxidants. To test PpT-2 for antioxidant activity in vitro, the peptide was synthesized by solid phase and assessed in the chemical-based ABTS and DPPH scavenging assays. Then, a flow cytometry experiment was conducted to assess PpT-2 antioxidant activity in oxidatively challenged murine microglial cells. As predicted by the in silico analyses, PpT-2 scavenged free radicals in vitro and suppressed the generation of reactive species in PMA-stimulated BV-2 microglia cells. We further explored possible bioactivities of PpT-2 against prostate cancer cells and bacteria, against which the peptide exerted a moderate antiproliferative effect and negligible antimicrobial activity. The biocompatibility of PpT-2 was evaluated in cytotoxicity assays and in vivo toxicity with Galleria mellonella. No toxicity was detected in cells treated with up to 512 µg/ml and in G. mellonella treated with up to 40 mg/kg PpT-2. This novel peptide, PpT-2, stands as a promising peptide with potential therapeutic and biotechnological applications, mainly for the treatment/prevention of neurodegenerative disorders.This work was financed by FEDER - Fundo Europeu de Desenvolvimento Regional funds through the COMPETE 2020 - Operacional Programme for Competitiveness and Internationalization (POCI), and by Portuguese funds through FCT - Fundação para a Ciência e a Tecnologia in the framework of the project POCI-01-0145-FEDER-031158 – PTDC/BII-BIO/31158/2017. The authors would like to thank the participation and scientific support of the Unit projects UIDB/50006/2020 | UIDP/50006/2020, and the Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Universal Faixa ‘B’ (grant number 32103/2018-0). A.P. is a recipient of a post-doctoral grant from the project PTDC/BII-BIO/31158/2017. The authors would like to thank the researcher Roberto Resendes (CiBio, University of the Azores, Ponta Delgada, São Miguel, Azores, Portugal) for the logistical support in the collection of samples. C.P.A acknowledges FCT-MCTES fellowship PD/BD/136860/2018. A.B.-N. and F.C.D.A.L. acknowledge CNPq (grants 420449/2018-3 and 428211/2018-6) for financial support.info:eu-repo/semantics/publishedVersio

Simulação de propriedades espectroscópicas e estruturais de materiais orgânicos para a aplicação em dispositivos

Compostos orgânicos configuram atualmente materiais de grande interesse na confecção de dispositivos eletrõnicos flexíveis e de baixo custo relativo. Devido a isso, um número crescente de trabalhos experimentais e teóricos vem sendo desenvolvido, visando avaliar suas promissoras propriedades opto-eletrônicas. Na presente tese são descritos os resultados de uma série de estudos teóricos acerca de quatro temas desenvolvidos no Laboratório de novos materiais e dispositivos (FC - UNESP/Bauru), relacionados a propriedades espectroscópicas e estruturais de materiais orgânicos: i) estudo da alteração cromática induzida por raios gama em soluções de polímeros orgânicos para aplicações dosimétricas; ii) obtenção de parâmetros do Hamiltoniano de spin através de cálculos estrutura eletrônica para a interpretação de espectros de ressonância paramagnética eletrônica (RPE); iii) análise de propriedades estruturais de melaninas sintéticas; e iv) simulação e modelagem de espectros de ressonância magnética eletrônica detectada eletricamente (RMDE). Com relação ao primeiro item, cálculos de estrutura eletrônica foram empregados a fim de avaliar características estruturais, ópticas e associadas à reatividade de diferentes estruturas poliméricas, cujas propriedades dosimétricas têm sido reportadas. Os resultados obtidos permitem compreender as diferentes respostas induzidas pela radiação Υ em cada sistema, e reforçam a hipótese de que estpécies advindas da radiólise do solvente são responsáveis pelo efeito. Através da análise de características estruturais e de reatividade dos polímeros foi possível também estimar quais características seriam interessantes a fim de obter sistemas mais sensíveis. No segundo item, cálculos de estrutura eletrônica foram empregados ao estudo de parâmetros de RPE, como fator g e constantes hiperfinas...Nowadays, organic compounds define quite interesting materials for the production of flexible and low cost devices. In this sense, there is an increasing number of both theoretical and experimental papers reporting their promising optical and electronic properties. Here we present the results of a series of theoretical studies regarding four distinct subjects developed at the Laboratório de novos materiais e dispositivos (FC-UNESP/Bauru) associated to optical and electronic properties of organic materials: i)study of color change induced by gamma rays in polymers solutions for dosimetric applications; ii) determination of spin Hamiltonian parameters by electronic structure calculations for the interpretation of electron paramagnetic resonance (EPR) spectra; iii) study of structural properties of synthetic melanins, and iv) modeling and simulation of electrically detected magnetic resonance spectra (EDMR). Regarding the first item, electronic structure calculations were employed in order to evaluate structural optical reactivity features of different polymeric structures, whose dosimetric properties have been reported. The results allow us to better understand the distinct optical changes induced by y radiation in each system, and reinforce the hypothesis that species arising from the solvent radiolysis are responsible for the effect. In addition, based on reacitivity and structural features analysis some characteristics of promising materials for dosimetric aplications were proposed. In the second item, electronic structre calculations were employed to evaluate EPR parameters, as g factor and hyperfine constants, of melanin's sub-structures and iridium complexes. In the study of melanins, spectroscopic parameters were evaluated for anionic, cationic and free radical species for distinct redox forms of this compound... (Complete abstract click electronic access below)Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES

Estrutura eletrônica do polímero orgânico conjugado MEH-PPV em solução sob radiação ionizante

Os polímeros orgânicos conjugados têm sido amplamente utilizados em diversos campos tecnológicos devido às suas características semicondutoras e ópticas. Recentemente foi relatada a possibilidade de sua utilização na área de dosimetria. O polímero MEH-PPV, quando diluído em solventes que contenham halogênios, tem apresentado características bastante promissoras nesta área, contudo não há ainda uma completa compreensão dos mecanismos envolvidos. No presente trabalho realizou-se o estudo conformacional e da estrutura eletrônica do polímero MEH-PPV em clorofórmio e as possíveis alterações provenientes da irradiação desta solução com radiações ionizantes. Métodos de modelagem de materiais foram utilizados a fim de simular o sistema. Resultados experimentais sugerem que os efeitos observados são oriundos da interação do solvente com a cadeia polimérica. A fim de investigar tal possibilidade, uma análise dos prováveis sítios de maior reatividade sobre o polímero foi realizada, apontando um mecanismo de incorporação de radicais sobre a cadeia principal.Organic conducting polymers have been employed in several technological fields due to its semiconducting and optical properties. Recently, several reports points to applications in radiation dosimetry. When diluted in halogen-containing solvents, the polymer MEH-PPV shows interesting properties after gamma irradiation. Despite the promising application, still is lacking a complete understanding of the underlying phenomena. In the present work, we studied the geometry conformation and electronic structure of MEH-PPV in the presence of chloroform employing molecular modeling techniques to simulate the system. Several possibilities for polymer modification under gamma radiation were investigated, following suggestion from experimental results. Finally, a model for the color modifications of the solution is present

Mini-review: materials and modelling for organic photovoltaic devices

International audienceThis short mini-review gives a simple and teacherly introduction to the field of materials and their modelling for the active-layer in organic photovoltaic devices. It gives a perspective on past work and a summary of the current state-of-the-art. Given the extremely fast changes ongoing in this field, it is hoped that this document will serve both as a timely snapshot and a pedagogical entry point to this fascinating subject. Furthermore, an example is given of how modelling can enhance the understanding of the structures and qualities of materials using a leading low band-gap polymer donor and non-fullerene acceptor pair (PM6 and Y6)

Effects of Mechanical Deformation on the Opto-Electronic Responses, Reactivity, and Performance of Conjugated Polymers: A DFT Study

The development of polymers for optoelectronic applications is an important research area; however, a deeper understanding of the effects induced by mechanical deformations on their intrinsic properties is needed to expand their applicability and improve their durability. Despite the number of recent studies on the mechanochemistry of organic materials, the basic knowledge and applicability of such concepts in these materials are far from those for their inorganic counterparts. To bring light to this, here we employ molecular modeling techniques to evaluate the effects of mechanical deformations on the structural, optoelectronic, and reactivity properties of traditional semiconducting polymers, such as polyaniline (PANI), polythiophene (PT), poly (p-phenylene vinylene) (PPV), and polypyrrole (PPy). For this purpose, density functional theory (DFT)-based calculations were conducted for the distinct systems at varied stretching levels in order to identify the influence of structural deformations on the electronic structure of the systems. In general, it is noticed that the elongation process leads to an increase in electronic gaps, hypsochromic effects in the optical absorption spectrum, and small changes in local reactivities. Such changes can influence the performance of polymer-based devices, allowing us to establish significant structure deformation response relationships

Molecular modeling of low bandgap diblock co-oligomers with pi-bridges for applications in photovoltaics

CNPQ - CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICOCAPES - COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL E NÍVEL SUPERIORFAPESP - FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULORecently, the diblock co-oligomers concept, a new design method to obtain conjugated organic compounds for varied applications in photovoltaics was proposed. These materials combines the interesting properties of extended systems and the versatility of small molecules, leading to low bandgap materials with improved properties, such as adjustable open circuit voltages and promising optical responses. Aiming to evaluate possible improved routes for the design of such materials, in this report we present a study on the effect of pi-bridges incorporation on the properties of diblock co-oligomers. Six different p-bridges were inserted between polythiofene (Th) and polypyrrol (Py) oligomers with five units, following the structure [Th](5)-[pi-bridge]-[Py](5). The geometry optimization and optical absorption studies were carried out in the density functional theory (DFT) and time dependent-DFT (TD-DFT) frameworks, respectively, using the B3LYP correlation-exchange functional and 6-31G(d, p) basis set. The results point out that compounds with improved opto-electronic properties can be obtained by an appropriated choice of the pi-bridges. The possible improvements are associated with the higher delocalization of the pi-systems on the molecules, reduction of the effective optical/electronic bandgaps, high optical transition probability between the new highest occupied and lowest unoccupied molecular levels (HOMO-LUMO), optimized charge transport properties and reduced exciton dissociation energies.1521219CNPQ - CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICOCAPES - COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL E NÍVEL SUPERIORFAPESP - FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULOCNPQ - CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICOCAPES - COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL E NÍVEL SUPERIORFAPESP - FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO448310/2014-788881.068492/2014-0123038.004680/2015-012012/21983-02014/20410-12016/18499-