Increased availability of bioinformatics resources is creating opportunities for the application of network pharmacology to predict drug effects and toxicity resulting from multi-target interactions. ...Here we present a high-precision computational prediction approach that combines two elaborately built machine learning systems and multiple molecular docking tools to assess binding potentials of a test compound against proteins involved in a complex molecular network. One of the two machine learning systems is a re-scoring function to evaluate binding modes generated by docking tools. The second is a binding mode selection function to identify the most predictive binding mode. Results from a series of benchmark validations and a case study show that this approach surpasses the prediction reliability of other techniques and that it also identifies either primary or off-targets of kinase inhibitors. Integrating this approach with molecular network maps makes it possible to address drug safety issues by comprehensively investigating network-dependent effects of a drug or drug candidate.
Celotno besedilo
Dostopno za:
DOBA, IZUM, KILJ, NUK, PILJ, PNG, SAZU, SIK, UILJ, UKNU, UL, UM, UPUK
Fossil fuels are currently the most significant energy sources. They are expected to become less available and more expensive, leading to a great demand for energy conservation and alternative energy ...sources. As a sustainable and renewable energy source, Biomass has piqued interest in generating bioenergy and biofuels over recent years. The thermal conversion of biomass through pyrolysis is an easy, useful, and low-cost process that can be applied to a wide variety of feedstocks. Pyrolysis characteristics of different feedstock samples can be analyzed and examined through thermogravimetric analysis (TGA). TGA has been an essential tool and widely used to investigate the thermal characteristics of a substance under heating environments, such as thermodegradation dynamics and kinetics. Studying the potential of waste biomass for generating sustainable bioenergy carves a pathway into a circular bioeconomy regime, and can help tackle our heavy reliance on nonrenewable energy sources. This study aims to give a deep insight into the wide use of TGA in aiding in the research and development of pyrolysis of different waste biomass sources. The thermal characteristics portrayed by different biomass wastes through TGA are discussed. The effects of significant pyrolysis operating parameters are also illustrated. A more comprehensive understanding of evolved products during the pyrolysis stage can be gained by combining TGA with other analytical methods. The pros and cons of using TGA are also outlined. Overall, an in-depth literature review helps identify current trends and technological improvements (i.e., integrating artificial intelligence) of TGA use with pyrolysis.
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•The implementation of thermogravimetric analysis for pyrolysis studies is reviewed.•TGA data aids in developing kinetic parameters and studying reaction mechanisms.•The utility of TGA can be heightened by coupling it with other techniques.•TGA serves as a preliminary analysis for bioenergy development to achieve a circular bioeconomy.•Introducing AI into the bioenergy sector provides remarkable modeling efficiency.
We present systemsDock, a web server for network pharmacology-based prediction and analysis, which permits docking simulation and molecular pathway map for comprehensive characterization of ligand ...selectivity and interpretation of ligand action on a complex molecular network. It incorporates an elaborately designed scoring function for molecular docking to assess protein-ligand binding potential. For large-scale screening and ease of investigation, systemsDock has a user-friendly GUI interface for molecule preparation, parameter specification and result inspection. Ligand binding potentials against individual proteins can be directly displayed on an uploaded molecular interaction map, allowing users to systemically investigate network-dependent effects of a drug or drug candidate. A case study is given to demonstrate how systemsDock can be used to discover a test compound's multi-target activity. systemsDock is freely accessible at http://systemsdock.unit.oist.jp/.
The thermoelectric generator (TEG) can directly convert heat to electricity. However, its efficiency is low, so optimizing TE systems to maximize output power is necessary. Many review papers have ...focused on this technology. However, there has not been a comprehensive review of TEG optimization by a statistical approach. This study reviews thermoelectric generator optimization by the Taguchi method, analysis of variance (ANOVA), and the response surface methodology (RSM) to identify the major optimization findings and tendencies for this technology. Three optimization paths are identified: operating conditions, geometrical configuration, and TE materials for thermoelectric generators (TEGs). Although there is no “one-size-fits-all” combination of characteristics that a TEG system should have, some tendencies based on the results of previous studies have been identified. The key parameters that show the most significant effect on the TEG system for each optimization path are the heat source temperature for the operating conditions and the TE leg height for the geometrical configuration. However, there are no distinctly recognized parameters for TE materials. Thus, these results show that optimizing the heat source conditions of a TEG system will yield the best possible results, and optimizing the TE leg height in the TE module would further improve the system. About 70% of the studies optimizing thermoelectric generators utilized the Taguchi method; thus, the Taguchi method remains the most popular statistical tool for TEG analysis. Finally, the perspectives and challenges of optimizing thermoelectric generators using statistical approaches are underlined.
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•This study reviewers thermoelectric generator optimization by the Taguchi method, ANOVA, and RSM.•Three optimization paths via operating conditions, geometry, and materials are identified.•The review shows that hot-side temperature and TE leg length are the most influential parameters.•No tendency for the optimization of the thermoelectric material properties has been identified.•Mixing different optimization methods gives the most complete analysis of a given system.
Understanding complex biological systems requires extensive support from software tools. Such tools are needed at each step of a systems biology computational workflow, which typically consists of ...data handling, network inference, deep curation, dynamical simulation and model analysis. In addition, there are now efforts to develop integrated software platforms, so that tools that are used at different stages of the workflow and by different researchers can easily be used together. This Review describes the types of software tools that are required at different stages of systems biology research and the current options that are available for systems biology researchers. We also discuss the challenges and prospects for modelling the effects of genetic changes on physiology and the concept of an integrated platform.
Celotno besedilo
Dostopno za:
DOBA, IJS, IZUM, KILJ, NUK, PILJ, PNG, SAZU, UILJ, UKNU, UL, UM, UPUK
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•Ni-USY catalysts were applied in FW gasification to produce H2-rich syngas.•The greatest gas yield and biohydrogen selectivity was obtained from Ni-USY(5).•Maximum biohydrogen ...production yield was achieved by a 20 wt% Ni loading.•Raising temperature (up to 800 ℃) led to enhancement of biohydrogen production.
This is the first study on air gasification of furniture waste (FW) over Ni-loaded ultra-stable Y-type zeolites (Ni-USY) to produce biohydrogen. Effects of SiO2/Al2O3 ratio of USY (5, 30, and 60), Ni loading (5, 10, 20, and 30 wt%) onto the support, and reaction temperature (700, 750, and 800 °C) on catalytic air gasification were investigated. The Ni-USY(5) led to a relatively higher gas yield (72.19 wt%) and higher volume percent of H2 (31.94 vol%) and CO (34.57 vol%) and lower CH4 and C2-C4 yields than the Ni-USY(30) and Ni-USY(60). An increase in the Ni loading onto USY(5) support from 5 wt% to 30 wt% did not affect the yield of gas. The concentrations of H2 (41.16 vol%) and CO (38.62 vol%) increased as increasing Ni loading from 5 wt% to 20 wt%. The H2 and CO concentrations significantly decreased as the Ni loading became over 20 wt%. Increasing the temperature from 700 to 800 °C increased the yields of H2 and CO and decreased the yields of CO2, CH4, and C2-C4. The contents of harmful compounds (e.g., benzene derivatives, phenolics, and polycyclic aromatic hydrocarbons) in liquid product were suppressed when using the Ni-USY(5). The air gasification with the Ni-USY catalysts could offer as an emerging technology to transform FW to H2-rich syngas with low contents of harmful pollutants.
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•The potential of pine wastes for carbon-rich biochar production is explored.•Advancements in biochar production technologies are emphasized.•Biochar properties are highly influenced ...by temperature, heating rate, and inert conditions.•Selection of upgradation technique depends on specific biochar application.•Solar pyrolysis demonstrates great potential as a low-cost biochar production technology.
Pine wastes, including pine needles, cones, and wood, are abundantly produced as an agroforestry by-product globally and have shown tremendous potential for biochar production. Various thermochemical conversion technologies have exhibited promising results in converting pine wastes to biochar, displaying impressive performance. Hence, this review paper aims to investigate the possibilities and recent technological advancements for synthesizing biochar from pine waste. Furthermore, it explores techniques for enhancing the properties of biochar and its integrated applications in various fields, such as soil and water remediation, carbon sequestration, battery capacitor synthesis, and bio-coal production. Finally, the paper sheds light on the limitations of current strategies, emphasizing the need for further research and study to address the challenges in pine waste-based biochar synthesis. By promoting sustainable and effective utilization of pine wastes, this review contributes to environmental conservation and resource management.
In this study, crystalline BiOI powders were prepared for photocatalytic O
2
evolution in the presence of NaIO
3
as the electron mediator. BiOI with a microspherical morphology, a layered structure ...composed of Bi
2
O
2
2+
and intercalated I
−
ions, exhibited a suitable valence band level to generate photoexcited holes for O
2
evolution. Moreover, ruthenium was loaded using the impregnation or photodeposition method to produce RuO
2
as a co-catalyst to improve the photocatalytic activity of BiOI. Photodeposited RuO
2
-loaded BiOI showed a high O
2
evolution rate of 2730 μmol h
−1
and can be reused eight times in the presence of NaIO
3
under simulated solar irradiation. The high photocatalytic O
2
evolution can be attributed to the highly dispersed RuO
2
, which could serve as an effective electron sink, on the surface of BiOI and its enhanced visible light-harvesting ability. Besides, the presence of NaIO
3
in the system was effective to receive photoexcited electrons from RuO
2
-loaded BiOI for improving charge separation and hence the O
2
evolution from RuO
2
sites on the BiOI surface. The RuO
2
-loaded BiOI with high photocatalytic activity and stability for generating O
2
could be a potential candidate for achieving overall water splitting in a
Z
-scheme system in the presence of NaIO
3
for solar utilization in the future.
In this study, crystalline BiOI powders were prepared for photocatalytic O
2
evolution in the presence of NaIO
3
as the electron mediator.
As disinfection is employed extensively, disinfection by-product bromate has become an emerging environmental issue due to its carcinogenic toxicity. For developing an effective alternative approach ...for reducing bromate, cobalt and nickel-based Prussian Blue (PB) analogues are proposed here for incorporating a convenient reducing agent, NaBH
4
(i.e., a H
2
-rich reagent) for reducing bromate to bromide as cobalt and nickel are recognized as effective metals for catalyzing hydrolysis of NaBH
4
, and PB exhibits versatile catalytic activity. While CoPB and NiPB are comprised of the same crystalline structure, CoPB exhibits slightly higher specific surface area, more reductive surface, and more superior electron transfer than NiPB, enabling CoPB to accelerate bromate reduction. CoPB also exhibits a higher affinity towards NaBH
4
than NiPB based on density functional theory calculations. Moreover, CoPB also exhibits a relatively low activation energy (i.e., 59.5 kJ/mol) of bromate reduction than NiPB (i.e., 63.2 kJ/mol). Furthermore, bromate reduction by CoPB and NiPB could be also considerably enhanced under acidic conditions, and CoPB and NiPB could still effectively remove bromate even in the presence of nitrate, sulfate and phosphate. CoPB and NiPB are also validated to be recyclable for reducing bromate, indicating that CoPB and NiPB are promising heterogeneous catalysts for reducing bromate.
While Azorubin S (AZRS) is extensively used as a reddish anionic azo dye for textiles and an alimentary colorant in food, AZRS is mutagenic/carcinogenic, and it shall be removed from dye-containing ...wastewaters. In view of advantages of SO4•−-related chemical oxidation technology, oxone (KHSO5) would an ideal source of SO4•− for degrading AZRS, and heterogeneous Co3O4-based catalysts is required and shall be developed for activating oxone. Herein, a facile protocol is proposed for fabricating mesoporous silica (MS)-confined Co3O4 by a templating agent-mediated dry-grinding procedure. As the templating agent retained inside the ordered pores of MS (before calcination) would facilitate insertion and dispersion of Co ions into pores, the resulting Co3O4 nanoparticles (NPs) would be grown and confined within the pores of MS after calcination, affording Co@MS. On the contrary, another analogue, Co/MS, is also prepared using the similar protocol without the templating agent-mediated introduction of Co, but Co3O4 NPs seriously aggregate as clusters on MS. Therefore, Co@MS outperforms Co/MS for activating oxone to eliminate AZRS. Co@MS shows a noticeably lower activation energy of AZRS elimination than the existing catalysts, revealing its advantage over the reported catalysts. Moreover, the mechanistic investigation of AZRS elimination by Co@MS-activated oxone has been also elucidated for identifying the presence of SO4•‒, •OH, and 1O2 in AZRS degradation using scavengers, electron paramagnetic resonance spectroscopy, and semi-quantification. The AZRS decomposition pathway is also investigated and unveiled in details via the DFT calculation. These results validate that Co@MS appears as a superior catalyst of oxone activation for AZRS degradation.
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•Facile templating agent-mediated dry-grinding confines Co3O4 in mesoporous silica (Co@MS).•Co@MS exhibits a much higher catalytic activity for activating Oxone than Co/MS.•AZRS degradation by Co@MS-activated Oxone is elucidated by EPR/radical quantifications.•AZRS degradation pathway is elaborated via DFT calculation and Mass Spectrometry.
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