ABCG2 is an ABC membrane protein reverse transport pump, which removes toxic substances such as medicines out of cells. As a result, drug bioavailability is an unexpected change and negatively ...influences the ADMET (absorption, distribution, metabolism, excretion, and toxicity), leading to multi-drug resistance (MDR). Currently, in spite of promising studies, screening for ABCG2 inhibitors showed modest results. The aim of this study was to search for small molecules that could inhibit the ABCG2 pump. We first used the WISS MODEL automatic server to build up ABCG2 homology protein from 655 amino acids. Pharmacophore models, which were con-structed based on strong ABCG2 inhibitors (IC50 < 1 μM), consist of two hydrophobic (Hyd) groups, two hydrogen bonding acceptors (Acc2), and an aromatic or conjugated ring (Aro|PiR). Using molecular docking method, 714 substances from the DrugBank and 837 substances from the TCM with potential to inhibit the ABCG2 were obtained. These chemicals maybe favor synthesized or extracted and bioactivity testing.
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IZUM, KILJ, NUK, PILJ, PNG, SAZU, UL, UM, UPUK
2-Methyl-1-butanol (2MB) and 3-Methyl-1-butanol (3MB) are microbial volatile organic compounds (VOCs) and found in indoor air. Here, we applied rice as a bioindicator to investigate the effects of ...these indoor microbial volatile pollutants. A remarkable decrease in germination percentage, shoot and root elongation, as well as lateral root numbers were observed in 3MB. Furthermore, ROS production increased by 2MB and 3MB, suggesting that pentanol isomers could induce cytotoxicity in rice seedlings. The enhancement of peroxidase (POD) and catalase (CAT) activity provided evidence that pentanol isomers activated the enzymatic antioxidant scavenging systems, with a more significant effect observed in 3MB. Furthermore, 3MB induced higher activity levels of glutathione (GSH), oxidized glutathione (GSSG), and the GSH/GSSG ratio in rice compared to the levels induced by 2MB. Additionally, qRT-PCR analysis showed more up-regulation in the expression of glutaredoxins (GRXs), peroxiredoxins (PRXs), thioredoxins (TRXs), and glutathione S-transferases (GSTUs) genes in 3MB. Taking the impacts of pentanol isomers together, the present study suggests that 3MB exhibits more cytotoxic than 2MB, as such has critical effects on germination and the early seedling stage of rice. Our results provide molecular insights into how isomeric indoor microbial volatile pollutants affect plant growth through airborne signals.
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•This study highlights the response of rice seedlings to 2MB and 3MB.•Both 2MB and 3MB inhibited germination and rice seedling growth.•Both 2MB and 3MB treatments induced oxidative stress in rice seedlings.•Antioxidant system in rice seedlings was influenced by 2MB and 3MB.•3MB is more toxic than 2MB in rice.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
The preparation of superhydrophobic textiles with high mechanical and chemical durability is challenging. Here, facile and fluorine-free methods, using alkali and plasma-etching treatments, followed ...by the addition of silica nanoparticles and tetraethyl orthosilicate (TEOS), were used to prepare superhydrophobic cotton surfaces. With different input variables and etching techniques, superhydrophobic cotton fabrics with high chemical and mechanical durability were successfully prepared, with contact angles up to 173°. A control of the surface architecture at the nanoscale in combination with a homogeneous repellent layer of TEOS in the cotton surface was achieved. The repellent properties of the as-prepared cotton remain stable under accelerated laundering and abrasion test conditions. The etching pretreatment by alkali or plasma plays a key role in obtaining superhydrophobic cotton surfaces.
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IJS, KILJ, NUK, PNG, UL, UM, UPUK
Herein, coatable sulfonated polyimide (SPI) and clay‐reinforced SPI membranes SPI‐clay 3%, SPI‐clay 5%, and SPI‐clay 7% were successfully fabricated by one‐step high temperature via direct ...imidization method. The membranes were cast as a coatable thin film using a solution casting method and grafted vermiculite clay nanoparticle were incorporated into the neat SPI as reinforcement by the sonication method. Three different formulated nanocomposite membranes were investigated using different characterization techniques such as Fourier transform infrared spectroscopy as peaks at 1166 and 1227 cm−1 confirmed successful sulfonation. In Proton (1H) NMR synthesis of SPI confirmed as aromatic proton at 7.3–8.8 ppm depicts successful sulfonation and X‐ray diffraction results confirmed the crystalline structure of clay, as its content increased (7%) clear diffraction peak arises at 6 and 25°. Scanning electron microscopy (SEM) provides information about surface morphology of clay reinforced SPI membranes, and SEM micrographs shown uniform dispersion of clay nanofillers and developed easy transfer of electron. Thermogravimetric analysis was performed to investigate the thermal stability of synthesized films, results of thermographs shown degradation in the range of 510–600°C. Different physicochemical parameters employed and their results show the effectiveness of synthesized clay reinforced SPI membranes. Water uptake (WU%) about 0.96%, hydrolytic about 98 h and oxidative stability up to 80°C, ions exchange capacity about 3.16 mmol/g for synthesized clay reinforced SPI membranes. Measurement regarding Dimensional changes was also investigated and dimensional changes (1.557 ∆t/∆l). All these results reveal that the clay‐reinforced coatable SPI membranes are a promising material for polymer electrolyte membranes to be used in fuel cell energy applications.
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BFBNIB, FZAB, GIS, IJS, KILJ, NLZOH, NUK, OILJ, SBCE, SBMB, UL, UM, UPUK
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•The photodegradation of PET fibers under accelerated aging conditions is investigated at the nanoscale.•An understanding complementary for the photodegradation mechanism at the ...surface of PET fibers is proposed.•The 3D chemical images at submicrometer of functional groups of aged PET fibers are, for the first time, provided.•The change in molecular trans-gauche conformation during the PET photodegradation has been proven.
This work aims to mainly use a recent resonance-enhanced atomic force microscopy coupled with infrared spectroscopy (AFM-IR) to follow the accelerated degradation process of a polyester (PET) membrane at the surface. By analyzing at the nanoscale of the chemical composition and the distribution of functional groups appearing on the aged sample surface, an understanding complementary on the mechanism of degradation under artificial weathering conditions is proposed, in which hydrolysis and photo-oxidation processes via perester and aromatic acid species are mainly observed. At the molecular level, our finding show a transfer from the trans conformer to the gauche conformer during the aging process, as shown by the increase of the characteristic IR bands of the gauche conformer at 1096 cm−1 and the decrease of the IR bands of the trans conformer at 1340 cm−1. It also appears that oxidation and chain scission reactions are mainly responsible of a reduction in degree of crystallinity, tensile properties and molecular weight of polyester membrane. The effect of thermal and physical degradation is negligible in this condition.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
Developing countries are becoming the factory of the world where sustainable production is still far from developed countries. However, the acceleration of the 4.0 revolution with a close connection ...with the Internet of Things (IoT) achievements has forced developing countries to integrate with the trend of a circular and sustainable economy. In this paper, the emerging digital technologies of Industry 4.0 which concentration on the contribution of IoT, Virtual Reality, Augmented Reality, and Big Data in remanufacturing are reviewed. Based on IoT, remanufacturing, circular economy, and smart manufacturing, this paper has made the assessment and discussed the challenges and barriers of the 4th industrial revolution to remanufacturing, as well as the amazing opportunities that IoT technologies can contribute to the growth of the remanufacturing industry in developing countries. A value-creation perspective consists of the product which is remanufactured, the equipment and processes of remanufacturing which are adopted and associated with troubles of organization, are used to identify trends and gaps. Suggestions from findings show that it is necessary to detect the combination between cyber-physical systems and the IoT architecture to assistant smart remanufacture, parallel with developing data and infrastructures of communication and circular economy management models. It is clear that, in order to successfully develop the remanufacturing industry, emerging economies need to fully utilize the achievements of IoT technology through economic development strategies and policies in line with Industry 4.0 to create breakthroughs in sustainable circular economy development.
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BFBNIB, GIS, IJS, KISLJ, NUK, PNG, UL, UM, UPUK
Understanding the relationship between the molecular structure and processing conditions of nanomaterials is crucial to able predict their final properties. This paper investigates the effect of some ...processing conditions dealing with heating speed; atomic numbers, atom at temperature; annealing time (t) on the phase transition and crystallization processes of an AlNi nanoparticles by using molecular dynamics (MD) method embedded with Sutton-Chen (SC) interaction potential and free boundary conditions. Quantitively structural characteristics, phase transition and crystallization process are analyzed through radial distribution function (RDF), the total energy of the system (Etot), size (D) and Common Neighborhood Analysis (CNA) methods. The different structural unit numbers of materials such as Face Centered Cubic (FCC), Hexagonal Close-Packed (HCP), Body-Centered Cubic (BCC), Amorphous (Amor) are observed with variation of inlet parameters. Besides, by using different mathematical models, various molecular parameters are determined and a relationship between size of nanoparticle (D), total energy of the system (Etot) with atomic number (N) was also established by which D ∼ N−1/3 and Etot ∼ N−1.
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•The Al atoms are found in core layers while Ni atoms are located abundantly in the shell layers of AlNi alloys.•Increase of heating rate favorited to the formation of unit numbers type BCC.•AlNi nanoparticles exhibit four elemental structures type FCC, HCP, BCC and Amor.•Relationship between molecular parameters (D, Etot and atomic number) was established.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
The catalytic methanation of carbon dioxide, which is a promising process for CO2 to fuels, has been extensively investigated using Ni-based catalysts due to their high CH4 selectivity, high CO2 ...conversion, and affordability. However, owing to its highly exothermic nature, CO2 methanation can cause severe carbon deposition and sintering effects, resulting in catalyst deactivation. This is where high thermal conductivity SiC presents itself as a viable alternative support to enhance the performance of Ni-based catalysts. In this work, Ni catalysts supported on a cheap commercial SiC were prepared by wet impregnation method with different Ni loadings and calcination temperatures. The as-prepared and spent catalysts were characterized using N2 physisorption, X-ray diffraction, H2 temperature-programmed reduction (H2-TPR), temperature-programmed oxidation (TPO) and transmission electron microscopy. H2-TPR analysis revealed that reduction at 400 °C for 15 min is enough to convert most of NiO to active Ni0 to archive the highest activity toward CO2 methanation. The catalytic performance and long-term stability of the as-prepared Ni/SiC catalysts were evaluated for CO2 methanation at stoichiometric CO2/H2 ratio of 1/4, different gas hourly space velocities, reaction temperatures, and reduction conditions. Among the synthesized catalysts, the 10%Ni/SiC-500 exhibited highest CO2 conversion (70%) and CH4 selectivity (98%) as well as stable catalytic performance for 30 h on stream at a GHSV of 20,000 h−1 and reaction temperature of 400 °C.
•Coke-resistant and easily reducible Ni/SiC catalyst was prepared for CO2 methanation.•Ni/SiC reduced at 400 °C for 15 min and 500 °C for 1 h showed similar performance.•Neither oxidation nor significant carbon deposition occurred during the stability test.•Carbon formation was quantitatively determined to be only 0.075 mg/(gcat.•h).
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
The main protease 3CL
pro
is one of the potential targets against coronavirus. Inhibiting this enzyme leads to the interruption of viral replication. Chalcone and its derivatives were reported to ...possess the ability to bind to 3CL
pro
protease in the binding pocket. This study explored an in-house database of 269 chalcones as 3CL
pro
inhibitors using in silico screening models, including molecular docking, molecular dynamics simulation, binding free energy calculation, and ADME prediction.
C264
and
C235
stand out as the two most potential structures. The top hit compound
C264
was with the Jamda score of −2.8329 and the MM/GBSA binding energy mean value of −28.23 ± 3.53 kcal/mol, which was lower than the reference ligand. Despite the lower mean binding energy (−22.07 ± 3.39 kcal/mol), in-depth analysis of binding interaction suggested
C235
could be another potential candidate. Further, in vitro and in vivo experiments are required to confirm the inhibitory ability.
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EMUNI, FIS, FZAB, GEOZS, GIS, IJS, IMTLJ, KILJ, KISLJ, MFDPS, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, SBMB, SBNM, UKNU, UL, UM, UPUK, VKSCE, ZAGLJ
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•Influence of biodiesel and induced biogas on engine behaviours under dual-fuel mode.•Trade-off curve reveals drop in 64.13% NOx and 47.42% smoke relative to diesel fuel.•Significant ...improvement of BTE (2.40%↑) and EGT (15.77%↓) compared to diesel fuel.•Combination of biodiesel and biogas under dual-fuel mode could replace diesel fuel.
The current study aims to investigate the effects of advanced injection timing combined with dual-fuel mode on the diesel engine's overall performance, emission, and combustion characteristics under various loading conditions. In this study, blends of waste oil methyl ester (WOME) at 10%, 20%, and 30% v/v concentration and diesel fuel were used as injected fuel, while biogas was the inducted gaseous fuel through the inlet manifold with a flow rate of 0.8 kg/h. Experimentations were carried out on a 4-stroke single-cylinder water-cooled diesel engine, in which engine speed, injection pressure, and compression ratio were fixed at 1500 rpm, 220 bar, and 17.5:1, respectively. Based on experimental data, dual-fuel mode of WOME20-biogas combined with advanced injection timing to 24°bTDC depicted the most positive results. Indeed, the higher brake thermal efficiency (2.40%), lower exhaust gas temperature (15.77%), but increased brake-specific fuel consumption (3.12%) and brake-specific energy consumption (1.85%) compared to diesel fuel were found at the highest load. Furthermore, increasing trends of in-cylinder pressure (7.48%) and heat release rate (4.71%), but diminished ignition delay (6.96%) as opposed to diesel fuel at higher loads were also reported. For emission analysis, a significant reduction of unburnt hydrocarbon (44.5%), carbon monoxide (61.72%), oxide of nitrogen (64.13%), and smoke intensity (47.42%) was obtained in comparison to conventional diesel fuel. Generally, the test diesel engine working on dual-fuel mode of WOME20-biogas combined with advanced injection timing of 24°bTDC would be helpful to enhance the overall efficiency and emission characteristics.
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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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