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•The association of the drug rifampicin (RIF) with a G4-PAMAM dendrimer was studied.•The maximum drug load was determined to be around 20 RIF per G4-PAMAM.•Under neutral pH, the ...RIF-PAMAM complex was observed to be stable.•Under acidic pH, a triggered simultaneous drug release was observed.
The association of the anti-tuberculosis drug rifampicin (RIF) with a 4th-generation poly(amidoamine) (G4-PAMAM) dendrimer was investigated by means of molecular dynamics simulations. The RIF load capacity was estimated to be around 20 RIF per G4-PAMAM at neutral pH. The complex formed by 20 RIF molecules and the dendrimer (RIF20-PAMAM) was subjected to 100ns molecular dynamics (MD) simulations at two different pH conditions (neutral and acidic). The complex was found to be significantly more stable in the simulation at neutral pH compared to the simulation at low pH in which the RIF molecules were rapidly and almost simultaneously expelled to the solvent bulk. The high stability of the RIF-PAMAM complex under physiological pH and the rapid release of RIF molecules under acidic medium provide an interesting switch for drug targeting since the Mycobacterium resides within acidic domains of the macrophage. Altogether, these results suggest that, at least in terms of stability and pH-dependent release, PAMAM-like dendrimers may be considered suitable drug delivery systems for RIF and derivatives.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UL, UM, UPCLJ, UPUK
The development of novel anticancer agents is essential to finding new ways to treat this disease, one of the deadliest diseases. Some marine organisms have proved to be important producers of ...chemically active compounds with valuable bioactive properties, including anticancer. Thus, the ocean has proved to be a huge source of bioactive compounds, making the discovery and study of these compounds a growing area. In the last few years, several compounds of marine origin, which include algae, corals, and sea urchins, have been isolated, studied, and demonstrated to possess anticancer properties. These compounds, mainly from securamines and sterols families, have been tested for cytotoxic/antiproliferative activity in different cell lines. Bioactive compounds isolated from marine organisms in the past 5 years that have shown anticancer activity, emphasizing the ones that showed the highest cytotoxic activity, such as securamines H and I, cholest-3β,5α,6β-triol, (E)-24-methylcholest-22-ene-3β,5α,6β-triol, 24-methylenecholesta-3β,5α,6β-triol, and 24-methylcholesta-3β,5α,6β-triol, will be discussed in this review. These studies reveal the possibility of new compounds of marine origin being used as new therapeutic agents or as a source of inspiration to develop new therapeutic agents.
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IZUM, KILJ, NUK, PILJ, PNG, SAZU, UL, UM, UPUK
Feruloylation of arabinoxylan (AX) in grass cell walls is a key determinant of recalcitrance to enzyme attack, making it a target for improvement of grass crops, and of interest in grass evolution. ...Definitive evidence on the genes responsible is lacking so we studied a candidate gene that we identified within the BAHD acyl-CoA transferase family.
We used RNA interference (RNAi) silencing of orthologs in the model grasses Setaria viridis (SvBAHD01) and Brachypodium distachyon (BdBAHD01) and determined effects on AX feruloylation.
Silencing of SvBAHD01 in Setaria resulted in a c. 60% decrease in AX feruloylation in stems consistently across four generations. Silencing of BdBAHD01 in Brachypodium stems decreased feruloylation much less, possibly due to higher expression of functionally redundant genes. Setaria SvBAHD01 RNAi plants showed: no decrease in total lignin, approximately doubled arabinose acylated by p-coumarate, changes in two-dimensional NMR spectra of unfractionated cell walls consistent with biochemical estimates, no effect on total biomass production and an increase in biomass saccharification efficiency of 40–60%.
We provide the first strong evidence for a key role of the BAHD01 gene in AX feruloylation and demonstrate that it is a promising target for improvement of grass crops for biofuel, biorefining and animal nutrition applications.
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BFBNIB, FZAB, GIS, IJS, KILJ, NLZOH, NMLJ, NUK, OILJ, PNG, SAZU, SBCE, SBMB, UL, UM, UPUK
•The valorisation of woody biomass ash for soil amelioration was assessed.•Life cycle assessment was used to assess the potential environmental impacts.•Ash landfarming had a lower impact than ash ...landfilling for most impact categories.•The impacts in human health showed that ash landfarming may not be a safe practice.
The increasing use of forest biomass as a fuel for power plants due to environmental concerns will certainly increase the amount of woody biomass ash produced. Because of the environmental problems derived from woody biomass ash disposal, an important aspect for the sustainable development of the energy sector is the implementation of effective ash management strategies. The purpose of this study is to assess the environmental impacts of woody biomass ash landfarming for soil amelioration through a Life Cycle Assessment. The baseline scenario corresponds to the current most common practice of woody biomass ash management (landfilling), and two different landfarming alternatives were assessed: liming and fertilisation. Credits were given to the system due to the substitution of three traditional liming products and five traditional fertilisers. Woody biomass ash landfarming presented satisfactory performance in five impact categories under study in comparison to landfilling. When woody biomass ash was used for liming, the environmental savings were more pronounced when substituting hydrated lime. For potassium supply, the substitution of potassium nitrate by woody biomass ash presented the best environmental performance, while for phosphorus supply, the environmental savings were more pronounced substituting single superphosphate. However, in four impact categories, the environmental impacts of ash landfarming exceeded the impacts of ash landfilling, due to the emission to soil of nutrients and trace elements to soil. But this does not necessarily imply increased risks for the environment, as the potential pollutants leaching depends on their bioavailability in the soil.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
Reversible addition–fragmentation chain transfer (RAFT) dispersion polymerisation of methyl methacrylate (MMA) is performed in supercritical carbon dioxide (scCO2) with ...2-(dodecylthiocarbonothioylthio)-2-methylpropionic acid (DDMAT) present as chain transfer agent (CTA) and surprisingly shows good control over PMMA molecular weight. Kinetic studies of the polymerisation in scCO2 also confirm these data. By contrast, only poor control of MMA polymerisation is obtained in toluene solution, as would be expected for this CTA which is better suited for acrylates. In this regard, we select a range of CTAs and use them to determine the parameters that must be considered for good control in dispersion polymerisation in scCO2. A thorough investigation of the nucleation stage during the dispersion polymerisation reveals an unexpected “in situ two-stage” mechanism that strongly determines how the CTA works. Finally, using a novel computational solvation model, we identify a correlation between polymerisation control and degree of solubility of the CTAs. All of this ultimately gives rise to a simple, elegant and counterintuitive guideline to select the best CTA for RAFT dispersion polymerisation in scCO2.
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IJS, KILJ, NUK, UL, UM, UPUK
The green tips of
are used for human consumption, while, in a production scenario, the rest of the plant is considered a residue. This study evaluated the potential of incorporating salicornia ...by-products in diets for juvenile European seabass, partially replacing wheat meal, aspiring to contribute to their valorization. A standard diet and three experimental diets including salicornia in 2.5%, 5% and 10% inclusion levels were tested in triplicate. After 62 days of feeding, no significant differences between treatments were observed in fish growth performances, feeding efficiency and economic conversation ratio. Nutrient digestibility of the experimental diets was unaffected by the inclusion of salicornia when compared to a standard diet. Additionally, salicornia had significant modulatory effects on the fish muscle biochemical profiles, namely by significantly decreasing lactic acid and increasing succinic acid levels, which can potentially signal health-promoting effects for the fish. Increases in DHA levels in fish fed a diet containing 10% salicornia were also shown. Therefore, the results suggest that salicornia by-products are a viable alternative to partially replace wheat meal in diets for juvenile European seabass, contributing to the valorization of a residue and the implementation of a circular economy paradigm in halophyte farming and aquaculture.
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DOBA, IZUM, KILJ, NUK, PILJ, PNG, SAZU, UILJ, UKNU, UL, UM, UPUK
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•Improved sustainability ROP of LA using terpene initiators in the biorenewable solvent 2-MeTHF.•Small Library of terpene-alcohols was used as initiators in the generation of PDLLA ...oligomers.•Oligomers self-assembled in water to form well-defined NPs without the use of stabilisers.•NPs were found to be biocompatible when tested on lung, intestinal and skin cells.
In this work we aimed to achieve a totally sustainable Ring Opening Polymerisation (ROP) process, by harmonising the use of naturally occurring or derivable initiators and the green solvent 2-Methyltetrahydrofuran (2-MeTHF). First, a library of novel monoterpene-alcohols and existing terpenoids was used to provide renewably sourced initiators for a metal-free ROP synthetic step. A number of these initiators are derived from waste materials, further improving their sustainability. Secondly, we selected lactide (LA) as a monomer, because not only is it derived from biomass, but its resultant polymers are biocompatible and biodegradable. Interestingly, these new polymers self-assembled in water producing well defined, biocompatible nanoparticles (NPs) via direct nanoprecipitation without the use of additional stabilisers. We have highlighted a novel and promising (ROP) approach to produce biodegradable, amphiphilic ester-based macromolecules, based on lactide and terpenes (as initiators) in a green solvent, 2-MeTHF thus reducing solvent toxicity in an efficient, simple and sustainable new synthesis. The monoterpenes may provide a highly functionalisable and bio-renewable toolbox for a new generation of ROP initiators.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
2‐methyltetrahydrofuran (2‐MeTHF) is a readily available, inexpensive, neoteric, bio‐based solvent. It has been adopted across a wide range of chemical processes including the batch manufacture of ...fine chemicals, enzymatic polycondensations and ring opening polymerizations. To reduce the environmental burden related to the synthesis of pharmaceutical‐grade polymers based on lactide and caprolactone, we envisaged the use of 2‐MeTHF. For the first time, we combined a series of metal‐free and enzymatic ROPs with free radical and controlled RAFT polymerizations (carried out separately and in tandem) in 2‐MeTHF, in order to easily tune the chemistry and the architecture of the final polymers. After a simple purification, the amphiphilic polymers were formulated into nanoparticles and tested for their cytocompatibility in three model cell lines, to assess their application as potential polymeric excipients for nanomedicines.
In this article, the suitability of 2‐MeTHF was tested as a green solvent for organo‐and enzymatically catalyzed ROP of simple diblocks and in the production of more interesting A–B–C block copolymers using a single or double catalyst system. Labileester ROP initiators HEMA and PEGMA were also used to initiate LA macromonomers. To further demonstrate the versatility of 2‐MeTHF as “multipolymerization” green solvent, the produced macromonomers were tested in FRP and RAFT tandem polymerization.
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BFBNIB, FZAB, GIS, IJS, KILJ, NLZOH, NUK, OILJ, SBCE, SBMB, UL, UM, UPUK
Summary
Grass cell walls have hydroxycinnamic acids attached to arabinosyl residues of arabinoxylan (AX), and certain BAHD acyltransferases are involved in their addition. In this study, we ...characterized one of these BAHD genes in the cell wall of the model grass Setaria viridis. RNAi silenced lines of S. viridis (SvBAHD05) presented a decrease of up to 42% of ester‐linked p‐coumarate (pCA) and 50% of pCA‐arabinofuranosyl, across three generations. Biomass from SvBAHD05 silenced plants exhibited up to 32% increase in biomass saccharification after acid pre‐treatment, with no change in total lignin. Molecular dynamics simulations suggested that SvBAHD05 is a p‐coumaroyl coenzyme A transferase (PAT) mainly involved in the addition of pCA to the arabinofuranosyl residues of AX in Setaria. Thus, our results provide evidence of p‐coumaroylation of AX promoted by SvBAHD05 acyltransferase in the cell wall of the model grass S. viridis. Furthermore, SvBAHD05 is a promising biotechnological target to engineer crops for improved biomass digestibility for biofuels, biorefineries and animal feeding.
Significance Statement
A BAHD acyltransferase gene was studied, and it was demonstrated that its suppression causes reduction of ester‐linked p‐coumaric acid in the cell walls of Setaria viridis. RNAi silenced lines had higher biomass digestibility with no alteration in the biomass production. Molecular dynamics simulation reinforced the evidence that SvBAHD05 is mainly responsible for the incorporation of p‐coumaric acid onto arabinoxylan, the main hemicellulose in grass cell walls.
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BFBNIB, FZAB, GIS, IJS, KILJ, NLZOH, NUK, OILJ, SBCE, SBMB, UL, UM, UPUK
Economic efficiency assessments based on Data Envelopment Analysis are scarce compared to technical efficiency studies, even in for-profit firms. Some aspects justify this scarcity, such as the ...difficulty to estimate accurate prices, given their variability over time. In many situations, external benchmarking is hindered due to organizations' unique nature and the barriers to sharing information considered critical to competitiveness. The use of internal benchmarking can overcome some of these difficulties. This study conducted an internal benchmarking analysis of a broiler production system, focusing on cost efficiency. We conducted longitudinal case-based research over six years (2014–2019). The concepts of throughput accounting of the Theory of Constraints were applied to structure the DEA model (inputs, prices, and output). The Critical Incident Technique was used to explore the effects of interventions on the production system's cost efficiency. The results show that the broiler production system could reduce 32% of the total cost per unit of production if the balance of inputs suggested by the DEA evaluation was used. This work contributes to the literature by showing the potential of internal benchmarking to explore the evolution of cost efficiency over time. From a practical perspective, this study is important for managers by showing how to measure the impact of management actions on performance, providing valuable information to guide continuous improvement.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
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