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- FIG (Ficus Carica L.) Bioresidues as sources of bioactive compounds and natural pigments for the food industryPublication . Shiraishi, Carlos S.H.; Zbiss, Yosra; Roriz, Custódio Lobo; Carocho, Márcio; Domingos, Sara; Calhelha, Ricardo C.; Alves, Maria José; Abreu, Rui M.V.; Prieto Lage, Miguel A.; Heleno, Sandrina A.; Barros, LillianThe 17 goals of sustainable development address several topics, such as: (2) Zero hunger and sustainable agriculture; (9) Industry, Innovation, and Infrastructure; (12) Responsible consumption and production; that are essential for the promotion of the circular economy, product development and conscious production [1]. Fig is a food matrix, cultivated in Portugal and valued by the Portuguese people for consumption in natura, being also used in wines, liqueurs, and jams. As this fruit is very appreciated and consumed, it´s cultivation leads to the production of tons of leaves, usually discarded [2]. Therefore, in the present work, the leaves of five fig varieties (Figure 1), namely Dauphine (Da), Longue d'Aout (La), Pasteliere (Pa), Marseille (Ma) and Bourjassote Noire (Bn), were nutritionally and chemically characterized to detect possible bioactive molecules. The antioxidant and antimicrobial, activities were also analyzed, to provide the food industry with natural additives in alternative to the artificial ones; and at the same time, promote the circular economy. Regarding the nutritional profile of the five leaves, La sample exhibited the highest amount in proteins (18.0±0.6 g/100g dw), while Pa revealed the highest content in fats (2.2±0.1 g/100g dw). The highest moisture content was presented by Da leaves (17.3±0.1 g/100g fw), and for the ashes, La sample was the one that presented the highest value (14.18±0.06 g/100g fw). Concerning the organic acids, these molecules were most abundant in Ma leaves, where it was possible to identify oxalic, malic and citric acids with a total of 139.6±0.4 mg/g dw. For the soluble sugars profiling, in all samples it was possible to identify five sugars, namely, fructose, glucose, sucrose, trehalose, and raffinose in different concentrations; however, Da leaves revealed the higher amount (17±1 g/100g dw). Tocopherols where also analyzed, and in all samples, three of the four isoforms where detected, being Pa sample standing for the predominance of these compounds (4.14±0.05 mg/100 g dw). For the bioactive analysis, different assays were performed, and Pa sample showed the strongest antioxidant potential for the TBARS assay, with an EC50 value of 105±5 mg/mL. For the antimicrobial activity assay, Da leaf extract was the one displaying the best results, by presenting Minimum Inhibitory Concentrations (MIC) ranging from 1.25 to 10 mg/mL against the tested bacterial strains. On the other hand, for the antifungal activity, the samples present very similar profiles, with the exception of the Pa sample, that present the lowest MIC of 5 mg/mL for Aspergillus fumigatus. In general, these leaf extracts can be used in the food industry namely in pastry and bakery products as promising sources of bioactive compounds, and at the same time, this reuse of biowaste promotes circular economy, and reduces the impact of biowaste resulting from the fig industry, thus meeting some of the goals of sustainable development.
- Evaluation of berberine nanoparticles as a strategy to modulate acetylcholinesterase activityPublication . Leimann, Fernanda Vitória; Souza, Luma Borges de; Oliveira, Byanca Pereira Moreira de; Rossi, Bruna Franzon; Silva, Patricia Sabino da; Shiraishi, Carlos Seiti Hurtado; Kaplum, Vanessa; Abreu, Rui M.V.; Pereira, Carla; Barros, Lillian; Peron, Ana Paula; Ineu, Rafael Porto; Oechsler, Bruno Francisco; Sayer, Claudia; Araujo, Pedro Henrique Hermes de; Gonçalves, Odinei Hess; Shiraishi, Carlos S.H.Researchers have concentrated efforts in the search for natural-based reversible inhibitors for cholinesterase enzymes as they may play a key role in the treatment of degenerative diseases. Diverse plant alkaloids can inhibit the action of acetylcholinesterase and, among them, berberine is a promising bioactive. However, berberine has poor water solubility and low bioavailability, which makes it difficult to use in treatment. The solid dispersion technique can improve the water affinity of hydrophobic substances, but berberine solid dispersions have not been extensively studied. Safety testing is also essential to ensure that the berberine-loaded solid dispersions are safe for use. This study investigated the effectiveness of berberine-loaded solid dispersions (SD) as inhibitors of acetylcholinesterase enzyme (AChE). Docking simulation was used to investigate the influence of berberine on AChE, and in vitro assays were conducted to confirm the enzymatic kinetics of AChE in the presence of berberine. Berberine SD also showed improved cytotoxic effects on tumoral cells when dispersed in aqueous media. In vivo assays using Allium cepa were implemented, and no cytotoxicity/genotoxicity was found for the berberine solid dispersion. These results suggest that berberine SD could be a significant step towards safe nanostructures for use in the treatment of neurodegenerative diseases.
- New trends from fungi secondary metabolism in the pharmaceutical industryPublication . Calhelha, Ricardo C.; Shiraishi, Carlos S.H.; Ribeiro, Lúcia Marisa Maia; Carocho, Márcio; Abreu, Rui M.V.; Coutinho, Paula; Barros, Lillian; Vaz, Josiana A.; Ferreira, Isabel C.F.R.Fungi are eukaryotic organisms that can produce a wide range of secondary metabolites with a significant impact on society. Some metabolites are exploited for their activity as antioxidant, anti-inflammatory, antitumor, and anti-microbial agents, and in the production of cancer vaccines, among other pharmaceutical applications. Since the discovery of penicillin, the pharmaceutical industry has been greatly interested in fungi as sources of natural bioactive compounds, and fungi metabolites have made an indispensable contribution to improving human and animal health throughout the last decades. Starting with the development of antibiotics, the pharmaceutical industry has increasingly turned to these compounds for a variety of applications. The increase in the number of patents registered worldwide is a strong indicator that the market realizes the great potential of fungi secondary metabolites. In general, the pharmaceutical industry trend is centered on adopting different strategies to discover new drugs, and fungi secondary metabolites are viewed as having significant potential. This chapter explores the current pharmaceutical applications of secondary metabolites found in fungi. Initially, the most recent mushroom studies and their commercial pharmaceutical and cosmeceutical applications are explored. An overview of the different classes of fungi secondary metabolites with biologically relevant activities is then presented. Recently marine fungi were found to be a rich source of secondary metabolites. Due to the recent relevancy of marine fungi, an overview of marine fungi secondary metabolites with relevant pharmaceutical-related activities is also presented. Finally, the potential of fungi metabolites as a source of natural pigments and the methodologies used to characterize and explore fungi secondary metabolites are also analyzed.
- Blockchain revolution in food supply chains: A positive impact on global food loss and wastePublication . Shiraishi, Carlos S.H.; Roriz, Custódio Lobo; Carocho, Márcio; Prieto Lage, Miguel A.; Abreu, Rui M.V.; Barros, Lillian; Heleno, Sandrina A.The rising global population has created an urgent need for increased food production. Food loss and waste remain significant challenges throughout the food supply chain, from cultivation to consumption. Blockchain, a decentralized peer-to-peer network that stores information can help making food more traceable, from production to consumption. It can also help enhance food production sustainability, transparency, quality and safety. By tracking all aspects of food it plays a crucial role in reducing food loss and waste. Several organizations that have briefly introduced this technology, along with the Internet of Things, although the real benefit of blockchain is achieved when several players in the food chain adhere to this technology. This review emphasizes how blockchain was adapted to the food chain, its challenges, benefits and limitations, and how some food sectors have used this technology. A brief perspective on how the Internet of Things and Blockchain will evolve in the future.
- Virtual screening of a library of natural compounds against COX-2 proteinPublication . Shiraishi, Carlos S.H.; Souza, Sérgio F.; Prieto Lage, Miguel A.; Barros, Lillian; Abreu, Rui M.V.The use of nonsteroidal anti-inflammatory drugs (NSAIDs) in treating inflammatory diseases has been widespread, especially in treating rheumatoid arthritis. NSAIDs act mainly by promoting the inhibition of cyclooxygenase enzymes (COX-1 and COX-2), inducing significant anti-inflammatory, analgesic, and antipyretic activity. However, recent data show that prolonged use of NSAIDs can lead to cardiovascular side effects. Thus, the present work aims to identify COX-2 inhibitors alternatives from natural sources, specifically mushrooms, as an alternative to conventional inhibitors.
- Methyl 3-[4-(3-arylureido)phenylamino]thieno[3,2-b]pyridine-2-carboxylates as potential inhibitors of VEGFR-2: synthesis and molecular modelling studiesPublication . Peixoto, Daniela; Calhelha, Ricardo C.; Dias, Sofia; Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R.; Queiroz, Maria João R.P.When over expressed or mutated, protein tyrosine kinases become potent oncoproteins that cause deregulated cell growth angiogenesis and metastasis. Because of these characteristics, they are targets for small molecule inhibitors in the treatment of cancer. Recently some thieno[3,2-c]pyridine 1,3-diarylurea derivatives were prepared as VEGFR-2 (vascular endothelium growth factor receptor-2) inhibitors.1 Here we present the synthesis of methyl 3-[4-(3-arylureido)phenylamino]thieno[3,2-b]pyridine-2-carboxylates 2 in excellent yields, by reaction of the methyl 3-(4-aminophenylamino)thieno[3,2-b]pyridine-2-carboxylate 1, prepared also by us, with different arylisocyanates (Scheme).
- Screening virtual e dinâmica molecular de compostos presentes em cogumelos com potencial inibidor de BCL2Publication . Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R.A família BCL2 é constituída por proteínas envolvidas tanto na apoptose como na sobrevivência da célula. Em alguns tipos de cancros, incluindo linfomas e cancros epiteliais, a sobreexpressão de proteínas anti-apoptóticas da família da BCL2, como é o caso da proteína BCL2, é indicativo de cancro em fase avançada, com mau prognóstico e resistente a quimioterapia [1]. Existem vários estudos que indicam que extratos de diferentes espécies de cogumelos têm a capacidade de promover o processo de apoptose em linhas celulares tumorais, mas o mecanismo de ação destes extratos é ainda desconhecido. Alguns compostos de pequena massa molecular (PMM), identificados em diferentes espécies, podem contribuir para as suas propriedades anti-tumorais e estar envolvidos na indução da apoptose [2]. Neste estudo, foi realizado um screening virtual de uma biblioteca de 40 desses compostos PMM, utilizando como proteína alvo a estrutura da BCL2 (PDB:2XA0). Como software de docking utilizou-se o AutoDock4 [3]. Os compostos que obtiveram energias de ligação mais baixas (<-10 kcal/mol) foram os seguintes derivados de esteróides: ergosta-4,6,8(14),22-tetraen-3-ona, lactona lucidénica, cerevisterol e ácidos ganodéricos w e x. Realizaram-se também estudos de Dinâmica Molecular (MD) para estes 5 compostos usando o software Desmond v2.2 (D.E. Shaw Research, New York) e foram calculados os valores do desvio quadrático médio (RMSD) do composto e do recetor para cada simulação. Os RMSD dos 5 compostos, assim como o do recetor, estabilizaram após 1 ns, com a exceção do composto Ganoderic acid w que depois de parecer estabilizado a um RMSD médio de 1 Å aos 2.5 ns, estabiliza nos 2 Å. Os estudos de MD fornecem uma análise mais realista da interação proteína-ligando, desta forma o comportamento dos compostos é analisado em detalhe ao longo das simulações MD. Em conclusão, o processo de apoptose promovido por extratos de cogumelos pode estar relacionado com a inibição da BCL2, e de compostos esteróides como os aqui estudados. No entanto, são necessários mais estudos para comprovar esta hipótese.
- Using molecular docking to investigate the anti-breast cancer activity of low molecular weight compounds present on wild mushrooms.Publication . Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R.Mushrooms represent an unlimited source of compounds with antitumor and immunostimulating properties and mushroom intake as been shown to reduce the risk of breast cancer. A large number of LMW (low molecular weight) compounds present in mushrooms have been identified including: phenolic acids, flavonoids, tocopherols, carotenoids, sugars and fatty acids. In order to evaluate which wild mushroom LMW compounds may be involved in anti-breast cancer activity we selected a representative dataset of 43 LMW compounds and performed molecular docking against 3 known protein targets involved in breast cancer (Aromatase, Estrone Sulfatase and 17β-HSD-1) using AutoDock4 as docking software. The estimated inhibition constants for all LMW compounds were determined and the potential structure-activity relationships for the compounds with the best estimated inhibition constants are discussed for each compound family. 4-O-caffeoylquinic, naringin and lycopene stand out as the top ranked potential inhibitors for Aromatase, Estrone Sulfatase and 17β-HSD1, respectively, and the 3-D docked conformation for these compounds are discussed in detail. This information provides several interesting starting points for further development of Aromatase, Estrone Sulfatase and 17β-HSD1 inhibitors.
- 1-Aryl-3-[4-(thieno[3,2-d]pyrimidin-4-yloxy)phenyl]ureas as potential inhibitors of VEGFR-2: synthesis and molecular modelling studiesPublication . Soares, Pedro; Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R.; Borges, Fernanda; Queiroz, Maria João R.P.Angiogenesis is a requirement for tumor growth and metastasis and occurs through several signalling pathways. One key pathway that initiates proliferation and migration of endothelial cells is signalling through the vascular endothelial growth factor receptor-2 (VEGFR-2).1 Therefore, small molecules that block this signalling pathway through inhibition of the VEGFR tyrosine kinase activity could potentially inhibit angiogenesis and tumour growth. Recently works describing thienopyrimidines2 and thienopyridine ureas3 as inhibitors of VEGFR-2 have appeared in the literature. Here we present the synthesis of new 1,3-diarylureas 2 starting by regioselective nucleophilic substitution of the 4-chlorothieno[3,2-d]pyrimidine with 4-aminophenol to obtain 4-(thieno[3,2-d]pyridin-4-yloxy)aniline 1 which reacts with different arylisocyanates
- Phytochemical profile and biological activities of 'Ora-pro-nobis' leaves (Pereskia aculeata Miller), an underexploited superfood from the Brazilian Atlantic ForestPublication . Garcia, Jéssica A.A.; Corrêa, Rúbia C.G.; Barros, Lillian; Pereira, Carla; Abreu, Rui M.V.; Alves, Maria José; Calhelha, Ricardo C.; Bracht, Adelar; Peralta, Rosane M.; Ferreira, Isabel C.F.R.South to Northeast of Brazil, ora-pro-nobis leaves are used in traditional cuisine, featuring as an ingredient of various sweet and savoury dishes. In some low-income communities, it is known as the ‘meat of the poor’, being the main protein source available.1 The aim of the present work was to perform an inedited study on the phytochemical profile and some biological activities of P. aculeate leaves, with the view of expanding the current knowledge on the potentialities of this superfood. For this purpose, its hydroethanolic extract was characterized in terms of phenolic composition, antioxidant, and antibacterial capabilities and finally the hepatotoxicity of the extract was evaluated. A total of ten phenolic compounds were identified via high-performance liquid chromatography coupled to diode array detector and mass spectrometer (HPLC–DAD–ESI/MSn): two phenolic acids (caffeic acid derivatives) and eight flavonoids (quercetin, kaempferol and isorhamnetin glycoside derivatives). Caftaric acid was the extract’s major phenolic constituent, accounting for more than 49% of the phenolic content, followed by quercetin-3-O-rutinoside (14.99%) and isorhamnetin-O-pentoside-O-rutinoside (9.56%). The total phenolic content found in the hydromethanolic extract was relevant (23.75 mg/g). A broad study of the extracts’ antioxidant activity was carried out, using a set of five distinct methods: two cell-based methods (1) oxidative haemolysis inhibition assay (OxHLIA); (2) the inhibition of the production of thiobarbituric acid reactive substances (TBARS); besides three chemical in vitro assays (3) reduction of the 2,2-diphenyl-1-picrylhydrazyl radical (DPPH); (4) reduction of the 2,2-azino-bis (3-ethylbenzothiazoline-6-sulphonate) cation (ABTS) and (5) hydroxyl radical scavenging assay.2 Overall, the ora-pro-nobis leaf extract showed relevant values of antioxidant activity, even higher than Trolox in the DPPH and ABTS trials. The antioxidant activity verified for the hydroethanolic leaf extract of P. aculeata is possibly related to its phenolic composition; the predominant constituents of the extract, i.e. caftaric acid and rutin, have widely proven antioxidant activities.1 Furthermore, the evaluated extract showed no toxicity against a non-tumour liver primary culture PLP2, at the highest tested concentration (400 μg/mL). The antimicrobial activity exhibited by the extract against both Gram-positive (Enterococcus faecalis, Listeria monocytogenes, MRSA – Methicillin-resistant Staphylococcus aureus) and Gram-negative (Escherichia coli, Klebsiella pneumoniae, Morganella morganii, Proteus mirabilis, and Pseudomonas aeruginosa) bacteria (MIC values between 5 to 20 mg/mL) suggests the presence of a broad spectrum of phytochemicals with antimicrobial activity. The extract was more active against K. pneumonia than the antibiotic ampicillin, whereas against M. morganii it presented equivalent inhibitory effect. Therefore, the information reported here not only corroborates the importance of the production and consumption of P. aculeata leaves by the low income population to improve nutrition, but also reinforces their potential as a sustainable source of promising food ingredients to be used both for food enrichment and preservation.