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Utilizing waste lignocellulosic biomass to synthesize biofuel precursors constructs an important way to solve the current energy crisis. In this work, we have prepared a sulfonated acid catalyst from pine needles derived biochar using chlorosulfonic acid for conversion of fructose to levulinic acid and levulinic acid to ethyl levulinate. In the best optimized conditions, sulfonated biochar as a catalyst exhibited excellent catalytic activity for the fructose conversion to levulinic acid and its esterification to ethyl levulinate with yield 33% and 97%.

The tri-metallic oxide Ni/Cr/Cu nanoparticles (NPs) were synthesized using Coriander sativum extract as the reducing agent. The precursors namely CuSO4.5H2O, Ni(NO3)2·6H2O and Cr (NO3)3·9H2O were used for the green synthesis. Further, the prepared NPs were characterized using Ultraviolet-Visible (UV-Vis) spectroscopy and X-ray diffraction (XRD) studies. Its antimicrobial property against two fungal and two bacterial species was determined by measuring the respective zone of inhibition (ZOI) in well diffusion method. A dose dependent inhibition was observed in all the four species of pathogens including Escherichia coli, Staphylococcus aureus, Aspergillus flavus and Penicillium sp. This antimicrobial property of tri-metallic oxide NPs may be utilized in the field of medical research, pharmaceutical industries and environmental sciences.

A novel graphitic carbon nitride (g-C3N4)–CaTiO3 (CTCN) organic–inorganic heterojunction photocatalyst was synthesized by a facile mixing method, resulting in the deposition of CaTiO3 (CT) nanoflakes onto the surface of g-C3N4 nanosheets. The photocatalytic activity of the as-synthesized heterojunction (along with the controls) was evaluated by studying the degradation of an aqueous solution of rhodamine B (RhB) under UV, visible and natural sunlight irradiation. The CTCN heterojunction with 1:1 ratio of g-C3N4/CT showed the highest photocatalytic activity under sunlight irradiation and was also demonstrated to be effective for the degradation of a colorless, non-photosensitizing pollutant, bisphenol A (BPA). The superior photocatalytic performance of the CTCN heterojunction could be attributed to the appropriate band positions, close interfacial contact between the constituents and extended light absorption (both UV and visible region), all of which greatly facilitate the transfer of photogenerated charges across the heterojunction and inhibit their fast recombination. In addition, the two-dimensional (2D) morphology of g-C3N4nanosheets and CT nanoflakes provides enough reaction sites due to their larger surface area and enhances the overall photocatalytic activity. Furthermore, the active species trapping experiments validate the major role played by superoxide radicals (O2−•) in the degradation of pollutants. Based on scavenger studies and theoretically calculated band positions, a plausible mechanism for the photocatalytic degradation of pollutants has been proposed and discussed.

Abstract Resistance-Nodulation-cell Division (RND) transporters AcrB and AcrD of Escherichia coli expel a wide range of substrates out of the cell in conjunction with AcrA and TolC, contributing to the onset of bacterial multidrug resistance. Despite sharing an overall sequence identity of ~66% (similarity ~80%), these RND transporters feature distinct substrate specificity patterns whose underlying basis remains elusive. We performed exhaustive comparative analyses of the putative substrate binding pockets considering crystal structures, homology models and conformations extracted from multi-copy μs-long molecular dynamics simulations of both AcrB and AcrD. The impact of physicochemical and topographical properties (volume, shape, lipophilicity, electrostatic potential, hydration and distribution of multi-functional sites) within the pockets on their substrate specificities was quantitatively assessed. Differences in the lipophilic and electrostatic potentials among the pockets were identified. In particular, the deep pocket of AcrB showed the largest lipophilicity convincingly pointing out its possible role as a lipophilicity-based selectivity filter. Furthermore, we identified dynamic features (not inferable from sequence analysis or static structures) such as different flexibilities of specific protein loops that could potentially influence the substrate recognition and transport profile. Our findings can be valuable for drawing structure (dynamics)-activity relationship to be employed in drug design.

In the pursuit towards the use of sunlight as a sustainable source for energy generation and environmental remediation, photocatalytic water splitting and photocatalytic pollutant degradation have recently gained significant importance. Research in this field is aimed at solving the global energy crisis and environmental issues in an ecologically-friendly way by using two of the most abundant natural resources, namely sunlight and water. Over the past few years, carbon-based nanocomposites, particularly graphene and graphitic carbon nitride, have attracted much attention as interesting materials in this field. Due to their unique chemical and physical properties, carbon-based nanocomposites have made a substantial contribution towards the generation of clean, renewable and viable forms of energy from light-based water splitting and pollutant removal. This review article provides a comprehensive overview of the recent research progress in the field of energy generation and environmental remediation using two-dimensional carbon-based nanocomposites. It begins with a brief introduction to the field, basic principles of photocatalytic water splitting for energy generation and environmental remediation, followed by the properties of carbon-based nanocomposites. Then, the development of various graphene-based nanocomposites for the above-mentioned applications is presented, wherein graphene plays different roles, including electron acceptor/transporter, cocatalyst, photocatalyst and photosensitizer. Subsequently, the development of different graphitic carbon nitride-based nanocomposites as photocatalysts for energy and environmental applications is discussed in detail. This review concludes by highlighting the advantages and challenges involved in the use of two-dimensional carbon-based nanocomposites for photocatalysis. Finally, the future perspectives of research in this field are also briefly mentioned.

Photocatalytic activity of semiconductor nanostructures is gaining much importance in recent years in both energy and environmental applications. However, several parameters play a crucial role in enhancing or suppressing the photocatalytic activity through, for example, modifying the band gap energy positions, influencing the generation and transport of charge carriers and altering the recombination rate. In this regard, physical parameters such as the support material and the irradiation source can also have significant effect on the activity of the photocatalysts. In this work, we have investigated the role of reduced graphene oxide (RGO) support and the irradiation source on mixed metal chalcogenide semiconductor (CdS–ZnO) nanostructures. The photocatalyst material was synthesized using a facile hydrothermal method and thoroughly characterized using different spectroscopic and microscopic techniques. The photocatalytic activity was evaluated by studying the degradation of a model dye (methyl orange, MO) under visible light (only) irradiation and under natural sunlight. The results reveal that the RGO-supported CdS–ZnO photocatalyst performs considerably better than the unsupported CdS–ZnO nanostructures. In addition, both the catalysts perform significantly better under natural sunlight than under visible light (only) irradiation. In essence, this work paves way for tailoring the photocatalytic activity of semiconductor nanostructures.

Optical imaging of cancer cells using near infrared (NIR) light is currently an active area of research, as this spectral region directly corresponds to the therapeutic window of biological tissues. Upconversion nanocrystals are photostable alternatives to conventional fluorophores. In our work, we have prepared upconversion nanocrystals of NaYF4:Yb/Er and encapsulated them in silica to form core-shell structures. The as-prepared core-shell nanostructures have been characterized for their structure, morphology, and optical properties using X-ray diffraction, transmission electron microscopy coupled with elemental mapping, and upconversion luminescence spectroscopy, respectively. The cytotoxicity examined using cell viability assay indicated a low level of toxicity of these core-shell nanostructures. Finally, these core-shell nanostructures have been utilized as photostable probes for NIR light enabled optical imaging of human breast cancer cells. This work paves the way for the development of advanced photostable, biocompatible, low-toxic core-shell nanostructures for potential optical imaging of biological cells and tissues.

Several flora and fauna species found in arid areas have adapted themselves to collect water by developing unique structures and to intake the collected moisture. Apart from the capture of the moisture and fog on the surface, water transport and collection both play an important part in fog-harvesting systems as it prevents the loss of captured water through evaporation and makes the surface available for the capture of water again. Here, we report the remarkable fog collection and water-channeling properties of Dryopteris marginata. The surface of D. marginata has developed an integrated system of multiscale channels so that the water spreads quickly and is transported via these channels very efficiently. These integrated multiscale channels have also been replicated using a facile soft lithography technique to prepare biomimetic surfaces and it has been proved that it is the surface architecture that plays a role in the water transport rather than the material’s properties (waxes present on the surface of the leaves). Based on our studies, we infer that the microlevel hierarchy of the structures make the surface hydrophilic and the multiscale channels allow the efficient passage and transport of water. The understanding of the efficient and well-directed water transport and collection in D. marginata is expected to provide valuable insights to design efficient surfaces for fog-harvesting applications.

The development of accurate transferable force fields is key to realizing the full potential of atomistic modeling in the study of biological processes such as protein-ligand binding for drug discovery. State-of-the-art transferable force fields, such as those produced by the Open Force Field Initiative, use modern software engineering and automation techniques to yield accuracy improvements. However, force field torsion parameters, which must account for many stereoelectronic and steric effects, are considered to be less transferable than other force field parameters and are therefore often targets for bespoke parametrization. Here, we present the Open Force Field QCSubmit and BespokeFit software packages that, when combined, facilitate the fitting of torsion parameters to quantum mechanical reference data at scale. We demonstrate the use of QCSubmit for simplifying the process of creating and archiving large numbers of quantum chemical calculations, by generating a dataset of 671 torsion scans for druglike fragments. We use BespokeFit to derive individual torsion parameters for each of these molecules, thereby reducing the root-mean-square error in the potential energy surface from 1.1 kcal/mol, using the original transferable force field, to 0.4 kcal/mol using the bespoke version. Furthermore, we employ the bespoke force fields to compute the relative binding free energies of a congeneric series of inhibitors of the TYK2 protein, and demonstrate further improvements in accuracy, compared to the base force field (MUE reduced from 0.560.390.77 to 0.420.280.59 kcal/mol and R2 correlation improved from 0.720.350.87 to 0.930.840.97).

This consensus statement focuses on the window of opportunity, which exists while treating patients with diabetic kidney disease and anemia.