Efficient Zinc Vanadate Homojunction with Cadmium Nanostructures for Photocatalytic Water Splitting and Hydrogen Evolution.

Construction of a homojunction is an effective strategy for effective charge transfer to suppress charge carrier recombination in augmented photocatalysis. The present work reveals the synthesis of homojunction formation through the reinforcement of Cd nanostructures into a solid lattice of zinc vanadate (Zn3V2O8, ZnV) using the hydrothermal method. The formation of a homojunction between cadmium vanadate (CdV, Cd3V2O8) and ZnV was confirmed by various spectroscopic and electron microscopic techniques such as Fourier-transform infrared (FTIR), X-ray diffraction (XRD), scanning electron microscopy (SEM) associated with energy-dispersive X-ray (EDX) mapping, transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), and ultraviolet-visible spectrophotometry (UV-Vis). The synthesized material was explored for photocatalytic hydrogen (PC H2) production using the water splitting process under visible-light illumination. The spectroscopic and experimental results revealed that the formation of a CdV/ZnV homojunction significantly improved the transport of photogenerated charge carriers (electron-hole pairs) and thus resulted in enhanced H2 production efficiency (366.34 µmol g-1 h-1) as compared to pristine ZnV (229.09 µmol g-1 h-1) and CdV (274.91 µmol g-1 h-1) using methanol as a sacrificial reagent (SR) with water under visible-light illumination. The synergistic effect of Cd on ZnV NPs resulted in band gap reduction and broadened visible light absorption which was attributed to enhanced H2 production. The current study explains how a homojunction affects various features of important factors behind photocatalytic activity, which supports significant insights into the advancement of materials in the future.

Hydrothermal Synthesis of a Magnesium Vanadate-Functionalized Reduced Graphene Oxide Nanocomposite for an Efficient Photocatalytic Hydrogen Production.

Herein, we reported the fabrication of a magnesium vanadate-reduced graphene oxide (Mg3V2O8-rGO) composite. Further, the structural morphology of the as-prepared Mg3V2O8-rGO composite was studied by scanning electron microscopy. Powder X-ray diffraction and energy-dispersive X-ray spectroscopy techniques were also adopted to check the phase purity and elemental composition of the prepared Mg3V2O8-rGO composite. Mg3V2O8-rGO possesses a band gap of 2.98 eV, which prompted us to explore its photocatalytic activity for hydrogen (H2) evolution reaction. The Mg3V2O8-rGO composite demonstrated the generation of a reasonable amount of H2 evolution (97.45 µmol g-1), which is relatively higher than that of pristine Mg3V2O8 (17.45 µmol g-1). This may be attributed to the presence of synergism between Mg3V2O8 and rGO. In addition, Mg3V2O8-rGO also showed good stability and suggested its potential application for photocatalytic H2 evolution applications. So far, no report is available on the use of Mg3V2O8-rGO as a photocatalyst for H2 evolution. We propose the potential role of the Mg3V2O8-rGO composite for photocatalytic H2 evolution applications.

Efficient light-driven hydrogen evolution and azo dye degradation over the GdVO4@g-C3N4 heterostructure.

A straightforward hydrothermal technique was used for the synthesis of a g-C3N4/GdVO4 (CN/GdV) heterostructure as an alternate material for energy and environmental applications. X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and X-ray photoelectron spectroscopy (XPS) were used to characterize the synthesized g-C3N4 (CN), GdVO4 (GdV), and the CN/GdV heterostructure. The characterization results revealed the distribution of GdV over CN sheets. The as-fabricated materials were tested for their capacity to evolve hydrogen gas and degrade two azo dyes (Amaranth; AMR and Reactive Red2; RR2) in the presence of visible light. When compared to pure CN and GdV, the efficiency of CN/GdV toward hydrogen evolution was high, with H2 evolution of 8234, 10 838, and 16 234 µmol g-1 in 4 h, respectively. The CN/GdV heterostructure was able to degrade 96% and 93% of AMR (60 min) and RR2 (80 min), respectively. The enhanced activity with CN/GdV could be attributed to the type-II heterostructure and decreased recombination of charge carriers. The intermediate analysis of AMR and RR2 degradation was conducted using mass spectrometry (MS). The mechanism of photocatalysis was investigated and is discussed based on the optical and electrochemical characterizations. The efficient photocatalytic characteristics of CN/GdV could promote further research on metal vanadate nanocomposite materials.

Synthesis of Xanthan Gum Anchored α-Fe2O3 Bionanocomposite Material for Remediation of Pb (II) Contaminated Aquatic System.

Increases in community and industrial activities have led to disturbances of the environmental balance and the contamination of water systems through the introduction of organic and inorganic pollutants. Among the various inorganic pollutants, Pb (II) is one of the heavy metals possessing non-biodegradable and the most toxic characteristics towards human health and the environment. The present study is focussed on the synthesis of efficient and eco-friendly adsorbent material that can remove Pb (II) from wastewater. A green functional nanocomposite material based on the immobilization of α-Fe2O3 nanoparticles with xanthan gum (XG) biopolymer has been synthesized in this study to be applied as an adsorbent (XGFO) for sequestration of Pb (II). Spectroscopic techniques such as scanning electron microscopy with energy dispersive X-ray (SEM-EDX), Fourier transform infrared (FTIR), transmission electron microscopy (TEM), X-ray diffraction (XRD), ultraviolet visible (UV-Vis) and X-ray photoelectron spectroscopy (XPS) were adopted for characterizing the solid powder material. The synthesized material was found to be rich in key functional groups such as -COOH and -OH playing important roles in binding the adsorbate particles through ligand-to-metal charge transfer (LMCT). Based on the preliminary results, adsorption experiments were conducted, and the data obtained were applied to four different adsorption isotherm models, viz the Langmuir, Temkin, Freundlich and D-R models. Based on the high values of R2 and low values of χ2, the Langmuir isotherm model was found to be the best model for simulation of data for Pb (II) adsorption by XGFO. The value of maximum monolayer adsorption capacity (Qm) was found to be 117.45 mg g-1 at 303 K, 126.23 mg g-1 at 313 K, 145.12 mg g-1 at 323 K and 191.27 mg g-1 at 323 K. The kinetics of the adsorption process of Pb (II) by XGFO was best defined by the pseudo-second-order model. The thermodynamic aspect of the reaction suggested that the reaction is endothermic and spontaneous. The outcomes proved that XGFO can be utilized as an efficient adsorbent material for the treatment of contaminated wastewater.

In Situ Hydrothermal Synthesis of Ni1-xMnxWO4 Nanoheterostructure for Enhanced Photodegradation of Methyl Orange.

The monoclinic nanocrystalline Ni1-xMnxWO4 heterostructure has been successfully synthesized by the hydrothermal technique for achieving better sensitive and photocatalytic performances. Different characterization techniques such as X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), ultraviolet-visible (UV-Vis), and photoluminescence (PL) spectroscopy have been employed to investigate their structural, microstructural, and optical properties. Mn-ion incorporation in the NiWO4 lattice reduces the particle size of the sample compared with the pure undoped NiWO4 sample, which has been confirmed from the transmission electron microscope image. The Tauc plot of the Ni1-xMnxWO4 sample exhibits a significant decrease in bandgap energy compared with the pure undoped NiWO4 sample due to the quantum confinement effect. Finally, the material was explored as a photocatalyst for the degradation of methyl orange (MO) dye from wastewater under visible light irradiation. Various reaction parameters such as pH, catalyst dose, reaction time, and kinetics of the photodegradation were studied using the batch method. The results showed that the Ni1-xMnxWO4 is highly efficient (94.51%) compared with undoped NiWO4 (65.45%). The rate of photodegradation by Ni1-xMnxWO4 (0.067) was found to be 1.06 times higher than the undoped NiWO4 (0.062).

Zinc Vanadate (Zn3V2O8) Immobilized Multiwall Carbon Nanotube (MWCNT) Heterojunction as an Efficient Photocatalyst for Visible Light Driven Hydrogen Production.

Z-scheme photocatalytic reaction is considered an effective strategy to promote the photogenerated electron-hole separation for significantly improving the efficiency of photocatalytic hydrogen precipitation from splitting water. In this study, a heterojunction nanocomposite material based on Zn3V2O8 (ZV) with MWCNT was prepared by a hydrothermal process. The photocatalysts were characterized by X-ray diffraction, scanning electron microscopy (SEM), Fourier transform infrared (FTIR), UV-visible absorption spectroscopy, and transmission electron microscopy (TEM) to understand crystal structure, morphology, and optical properties. The efficiency of the samples was evaluated for the photocatalytic H2 production under visible solar radiation using water glycerol as a sacrificial reagent. The obtained results suggest that, between ZV and ZV@MWCNT, the latter shows higher efficiency for H2 production. The maximum H2 production efficiency was found to be 26.87 µmol g-1 h-1 for ZV and 99.55 µmol g-1 h-1 for ZV@MWCNT. The synergistic effect of MWCNT to ZV resulted in improving the efficiency of charges and light-absorbing capacity, resulting in enhanced H2 production in the heterojunction nanocomposite material. The nanocomposite was stable and highly efficient for H2 production of six or more cycles. Based on the outcomes of this study, it can be observed that forming the heterojunction of individual nano systems could result in more efficient material for H2 production under visible solar energy.

CuO Nanorods Immobilized Agar-Alginate Biopolymer: A Green Functional Material for Photocatalytic Degradation of Amaranth Dye.

The contamination of water is increasing day by day due to the increase of urbanization and population. Textile industries contribute to this by discarding their waste directly into water streams without proper treatment. A recent study explores the treatment potential of copper oxide nanorods (CuO NRs) synthesized on a green basis in the presence of a biopolymer matrix of agar (AA) and alginate (Alg), in terms of cost effectiveness and environmental impact. The synthesized bio nanocomposite (BNC) was characterized by using different instrumental techniques such as Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), ultra-violet spectroscopy (UV-Vis), scanning electron microscopy-energy dispersive X-ray-elemental analysis (SEM-EDX), transmission electron microscopy (TEM), selected area diffraction pattern (SAED) and X-ray photoelectron spectroscopy (XPS). The optical studies revealed that immobilization of CuO NRs with Alg-Agar biopolymer blend resulted in an increase in light absorption capacity by decreasing the energy bandgap from 2.53 eV to 2.37 eV. The bio nanocomposite was utilized as a photocatalyst for the degradation of amaranth (AN) dye from an aquatic environment under visible light irradiation. A statistical tool known as central composite design (CCD) associated with response surface methodology (RSM) was taken into consideration to evaluate the optimized values of process variables and their synergistic effect on photocatalytic efficiency. The optimized values of process variables were found to be irradiation time (45 min), AN concentration (80 ppm), catalyst dose (20 mg), and pH (4), resulting in 95.69% of dye degradation at 95% confidence level with desirability level 1. The rate of AN degradation was best defined by pseudo-first-order reaction based on the correlation coefficient value (R2 = 0.99) suggesting the establishment of adsorption-desorption equilibrium initially at the catalyst surface then photogenerated •O2- radicals interacting with AN molecule to mineralize them into small non-toxic entities like CO2, H2O. The material used has high efficiency and stability in photocatalytic degradation experiments up to four cycles of reusability.

Fluorometric Sensing and Detection of p-Nitroaniline by Mixed Metal (Zn, Ni) Tungstate Nanocomposite.

Aromatic amines are important chemical intermediates that hold an irreplaceable significance for synthesizing many chemical products. However, they may react with substances excreted from human bodies to generate blood poisoning, skin eczema, and dermatitis disease and even induce cancer-causing high risks to human health and the environment. Metal tungstates have been proven to be highly efficient materials for developing various toxic gases or chemical detection sensor systems. However, the major factors of the sensors, such as sensitivity, selectivity, stability, response, and recovery times, still need to be optimized for practical technological applications. In this work, Ni-doped ZnWO4 mixed metal tungstate nanocomposite material was synthesized by the hydrothermal method and explored as a sensor for the fluorometric determination of p-nitroaniline (p-NA). Transmission electron microscopy (TEM) was used for the elucidation of the optimized particle diameter. Scanning electron microscopy (SEM) was employed to observe the surface morphological changes in the material during the solid-state reactions. The vibration modes of as-prepared samples were analyzed using Fourier-transform infrared spectroscopy (FTIR). The chemical bonding and oxidation states of individual elements involved in material synthesis were observed using X-ray photoelectron spectroscopy (XPS). The PL activities of the metal tungstate nanoparticles were investigated for the sensing of p-nitroaniline (p-NA). The obtained results demonstrated that ZnNiWO4 was more effective in sensing p-NA than the other precursors were by using the quenching effect. The material showed remarkably high sensitivity towards p-NA in a concentration range of 25-1000 µM, and the limit of detection (LOD) value was found to be 1.93 × 10-8 M for ZnWO4, 2.17 × 10-8 M for NiWO4, and 2.98 × 10-8 M for ZnNiWO4, respectively.

Fabrication of Novel Agrowaste (Banana and Potato Peels)-Based Biochar/TiO2 Nanocomposite for Adsorption of Cr(VI), Statistical Optimization via RSM Approach.

In this research work, a simple, efficient, and eco-friendly procedure for the biosorption of Cr(VI) ions was studied. A detailed comparative study was performed to check the adsorption efficiency of agrowaste (banana and potato peels)-based adsorbents. Firstly, mixed biosorbent was washed, dried and ground into powder, secondly, biosorbent was pyrolyzed into biochar and thirdly TiO2 nanocomposite (TiO2 NC) biosorbent was made by sonicating using prepared biochar and TiO2 NPs. Titanium dioxide nanoparticles (TiO2 NPs) were synthesized by a green method using Psidium guajava leaf extract. The synthesized adsorbents were characterized by SEM, EDX FT-IR, XRD and UV-visible analysis. The effect of four different factors, i.e., pH of the synthetic metallic solution, time, concentration and adsorbent dosage was studied. The optimum conditions were time (120 min), pH (3), concentration (10 ppm) and adsorbent dosage (1.0 g). The kinetic modeling showed that the adsorption of Cr(VI) ion follows a pseudo second-order mechanism and the Langmuir isotherm model was found to fit better for this study. Response surface methodology (RSM)-based optimized parameters provided optimal parameter sets that better represent the adsorption rate models. The uptake capacity of Cr(VI) from aqueous solution was found to be biomass (76.49 mg/L) ˂ biochar (86.51 mg/L) ˂ TiO2 NC (92.89 mg/L). It can be suggested that the produced TiO2 NC could possibly be an efficient biosorbent for the removal of Cr(IV).

The Role of Strontium in CeNiO3 Nano-Crystalline Perovskites for Greenhouse Gas Mitigation to Produce Syngas.

The transition metal-based catalysts for the elimination of greenhouse gases via methane reforming using carbon dioxide are directly or indirectly associated with their distinguishing characteristics such as well-dispersed metal nanoparticles, a higher number of reducible species, suitable metal-support interaction, and high specific surface area. This work presents the insight into catalytic performance as well as catalyst stability of CexSr1-xNiO3 (x = 0.6-1) nanocrystalline perovskites for the production of hydrogen via methane reforming using carbon dioxide. Strontium incorporation enhances specific surface area, the number of reducible species, and nickel dispersion. The catalytic performance results show that CeNiO3 demonstrated higher initial CH4 (54.3%) and CO2 (64.8%) conversions, which dropped down to 13.1 and 19.2% (CH4 conversions) and 26.3 and 32.5% (CO2 conversions) for Ce0.8Sr0.2NiO3 and Ce0.6Sr0.4NiO3, respectively. This drop in catalytic conversions post strontium addition is concomitant with strontium carbonate covering nickel active sites. Moreover, from the durability results, it is obvious that CeNiO3 exhibited deactivation, whereas no deactivation was observed for Ce0.8Sr0.2NiO3 and Ce0.6Sr0.4NiO3. Carbon deposition during the reaction is mainly responsible for catalyst deactivation, and this is further established by characterizing spent catalysts.

Environmental lead exposure from halide perovskites in solar cells.

Lead (Pb) is one of the most toxic elements in existence and has been used by humans for thousands of years. With only a few exceptions, each widespread application of lead has been banned systematically due to dramatic environmental and health consequences. However, we are now at the dawn of the perovskite era, potentially requiring yet again the widespread application of lead.

Synthesis and Characterization of rGO@ZnO Nanocomposites for Esterification of Acetic Acid.

In the present work, the aim is to synthesize reduced graphene oxide (rGO) and zinc:reduced graphene oxide composite catalysts (ZnO:rGO) for esterification of acetic acid with n-heptanol. The physical and chemical characteristics of the rGO and rGO-metal oxide composite catalysts such as textural surface characteristics, surface morphology, thermal stability, functional groups, and elemental analysis were studied. The surface areas of rGO, ZnO(0.5 M), and ZnO(1 M) were recorded, respectively, at 31.72, 27.65, and 36.19 m2 g-1. Furthermore, esterification reaction parameters such as the reaction time, catalyst dosage, and reaction temperature for acetic acid were optimized to check the feasibility of rGO-metal oxide composites for a better conversion percentage of acetic acid. The optimized catalyst was selected for further optimization, and the optimum reaction parameters found were 0.1 wt % of catalyst, 160 min reaction duration, and 100 °C reaction temperature with a maximal yield of 100%. At 110 °C, the reaction conducted in the presence of 0.1 g of catalyst displayed more yield than the uncatalyzed reaction.

Potential heterogeneous nano-catalyst via integrating hydrothermal carbonization for biodiesel production using waste cooking oil.

Hydrothermal carbonization (HTC) provides alternatives technique to produce a nanosize activated carbon from biomass with a high surface area. Herein, this study we prepared empty fruit bunch-based activated carbon (EFBHAC) using HTC technique. The activated carbon was then functionalized with K2CO3 and Cu(NO3)2 to produce bifunctional nano-catalyst for simultaneous esterification-transesterification of waste cooking oil (WCO). The physicochemical properties were performed i.e. N2 sorptions analysis, TPD-CO2/NH3, FESEM, EDX, FTIR and XRD analysis. The results revealed that produced EFBHAC possessed a BET surface area of 4056.17 m2 g-1, with pore volume of 0.827 cm3 g-1 and 5.42 nm of pore diameter resulting from hydrolysis, dehydration decarboxylation, aromatization and re-condensation during HTC process. Impregnation of EFBHAC with K2CO3 and Cu(NO3)2 granted a high amount of basicity and acidity of 9.21 mmol g-1 and 31.41 mmol g-1, respectively, accountable to high biodiesel yield of 97.1%, produced at the optimum condition of 5 wt% of catalyst loading, 12:1 of methanol to oil molar ratio at 70 °C for 2 h. More than 80% of biodiesel was produced after the 5th cycle depicted the good reusability. The transformations from WCO to biodiesel was confirmed via 1H NMR, FTIR and TGA analysis. Fuel properties revealed kinematic viscosity of 3.3 mm2 s-1, cetane number of 51, flash point of 160.5 °C, cloud and pour point of 11 °C and -3 °C, respectively. These results show the excellent potential of waste materials to prepare bifunctional nano-catalysts to produce higher biodiesel yield which has potential to be commercialized.

Activation of Persulfate for Improved Naproxen Degradation Using FeCo2O4@g-C3N4 Heterojunction Photocatalysts.

An effective heterojunction with robust charge separation and enormous degradation efficiency is the major task for photocatalyst preparation. In this study, we have prepared the FeCo2O4-loaded g-C3N4 nanosheet by the sol-gel-assisted calcination method for photo-Fenton-like degradation under visible-light irradiation by activating persulfate. The nanocomposite exhibits a higher charge separation efficiency than pure g-C3N4 and FeCo2O4 for the degradation reaction against naproxen drugs. An effective interaction between the nanoparticles increases the degradation efficiency up to 91% with a synergistic index of 73.62%. Moreover, the nanocomposite exhibits a 78% mineralization efficiency against the naproxen pollutant under visible-light irradiation. For practical implementation, the degradation reaction was tested with various pH values, different water sources (DI, lake, and tap water), and light sources (LED (visible)/direct sunlight (UV-visible)). Moreover, the possible degradation mechanism predicted by the elemental trapping experiment and the recycling experiment clearly revealed that the heterojunction composite has a high enough degradation stability.

Green photosensitisers for the degradation of selected pesticides of high risk in most susceptible food: A safer approach.

Pesticides are the leading defence against pests, but their unsafe use reciprocates the pesticide residues in highly susceptible food and is becoming a serious risk for human health. In this study, mint extract and riboflavin were tested as photosensitisers in combination with light irradiation of different frequencies, employed for various time intervals to improve the photo-degradation of deltamethrin (DM) and lambda cyhalothrin (λ-CHT) in cauliflower. Different source of light was studied, either in ultraviolet range (UV-C, 254 nm or UV-A, 320-380 nm) or sunlight simulator (> 380-800 nm). The degradation of the pesticides varied depending on the type of photosensitiser and light source. Photo-degradation of the DM and λ-CHT was enhanced by applying the mint extracts and riboflavin and a more significant degradation was achieved with UV-C than with either UV-A or sunlight, reaching a maximum decrement of the concentration by 67-76%. The light treatments did not significantly affect the in-vitro antioxidant activity of the natural antioxidants in cauliflower. A calculated dietary risk assessment revealed that obvious dietary health hazards of DM and λ-CHT pesticides when sprayed on cauliflower for pest control. The use of green chemical photosensitisers (mint extract and riboflavin) in combination with UV light irradiation represents a novel, sustainable, and safe approach to pesticide reduction in produce.

Discovery of a novel series of substituted quinolines acting as anticancer agents and selective EGFR blocker: Molecular docking study.

A Ta2O5-anchored-piperidine-4-carboxylic acid (PPCA) nanoparticle has been synthesized and characterized. It was then used as a highly effective nanocatalyst for the synthesis of quinolin-2(1H)-one derivatives through CO bond functionalization. The special advantage of this heterogeneous solid catalyst is the reusability of the catalyst for up to five cycles without any noticeable reduction in product yields. In comparison, healthy reaction profiles, wide substrate scope, excellent yields and easy workup conditions are the notable highlights of this approach. All the compounds were tested for their anticancer activity against MCF-7 (human breast), HepG2 (human liver), HCT116 (human colorectal), and PC-3 (human prostate) cancer cell lines with the MTT assay. All the compounds were shown to have moderate to good inhibitory effects on tested cancer cell lines. Besides, compounds 5b, 5c and 5d showed good selectivity against epidermal growth factor receptor-tyrosine kinase (EGFR-TK). Molecular docking results showed that active compounds showed a good affinity towards EGFR kinase (PDB ID: 6V6O) by forming two hydrogen bonds with Cys-797 and Tyr-801. All the compounds were screened for computational ADMET and Lipinski analysis.

Structural investigations, quantum mechanical studies on proton and metal affinity and biological activity predictions of selpercatinib.

Cancer of the lungs and thyroid is particularly difficult to manage and treat. Notably, selpercatinib has recently been suggested as an effective drug to combat these diseases. The entire world is currently tackling the pandemic caused by the SARS-CoV-19 virus. Numerous pharmaceuticals have been evaluated for the management of the disease caused by SARS-CoV-19 (i.e., COVID-19). In this study, selpercatinib was proposed as a potential inhibitor of different SARS-CoV-19 proteins. Several intriguing effects of the molecule were found during the conducted computational investigations. Selpercatinib could effectively act as a proton sponge and exhibited high proton affinity in solution. Moreover, it was able to form complexes with metal ions in aqueous solutions. Specifically, the compound displayed high affinity towards zinc ions, which are important for the prevention of virus multiplication inside human cells. However, due to their charge, zinc ions are not able to pass the lipid bilayer and enter the cell. Thus, it was determined that selpercatinib could act as an ionophore, effectively transporting active zinc ions into cells. Furthermore, various quantum mechanical analyses, including energy studies, evaluation of the reactivity parameters, examination of the electron localisation and delocalisation properties, as well as assessment of the nonlinear optical (NLO) properties and information entropy, were conducted herein. The performed docking studies (docking scores -9.3169, -9.1002, -8.1853 and -8.1222 kcal mol-1) demonstrated that selpercatinib strongly bound with four isolated SARS-CoV-2 proteins.

Structure Engineering of Yolk-Shell Magnetic Mesoporous Silica Microspheres with Broccoli-Like Morphology for Efficient Catalysis and Enhanced Cellular Uptake.

Yolk-shell magnetic mesoporous microspheres exhibit potential applications in biomedicine, bioseparation, and catalysis. Most previous reports focus on establishing various interface assembly strategies to construct yolk-shell mesoporous structures, while little work has been done to control their surface topology and study their relevant applications. Herein, a unique kind of broccoli-like yolk-shell magnetic mesoporous silica (YS-BMM) microsphere is fabricated through a surfactant-free kinetic controlled interface assembly strategy. The obtained YS-BMM microspheres possess a well-defined structure consisting of a magnetic core, middle void, mesoporous silica shell with tunable surface roughness, large superparamagnetism (36.4 emu g-1 ), high specific surface area (174 m2 g-1 ), and large mesopores of 10.9 nm. Thanks to these merits and properties, the YS-BMM microspheres are demonstrated to be an ideal support for immobilization of ultrafine Pt nanoparticles (≈3.7 nm) and serve as superior nanocatalysts for hydrogenation of 4-nitrophenol with yield of over 90% and good magnetic recyclability. Furthermore, YS-BMM microspheres show excellent biocompatibility and can be easily phagocytosed by osteoclasts, revealing a potential candidate in sustained drug release in orthopedic disease therapy.

Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations.

Ripretinib is a recently developed drug for the treatment of adults with advanced gastrointestinal stromal tumors. This paper reports an attempt to study this molecule by electronic modeling and molecular mechanics to determine its composition and other specific chemical features via the density-functional theory (DFT), thereby affording sufficient information on the electronic properties and descriptors that can enable the estimation of its molecular bioactivity. We explored most of the physico-chemical properties of the molecule, as well as its stabilization, via the studies of the natural bond orbitals and noncovalent interactions. The electronic excitation, which is a time-dependent process, was examined by the time-dependent DFT with a CAM-B3LYP functional. The molecular docking study indicated that Ripretinib strongly docks with three known novel severe acute respiratory syndrome coronavirus 2 (SARS-n-CoV-2) proteins with a reasonably good docking score.

Click synthesis of 1,2,3-triazole based imidazoles: Antitubercular evaluation, molecular docking and HSA binding studies.

Using Cu(I)-catalyzed cycloaddition of alkyne and azide reaction (CuAAC), a series of novel 1,2,3-triazole based imidazole derivatives (3a-e) have been synthesized. The synthesized molecules were characterized by spectroscopic techniques such as 1H NMR, 13C NMR, mass and elemental analysis. Antitubercular activity (anti-TB) against Mycobacterium tuberculosis H37Rv (Mtb) and cytotoxic activity against the mammalian Vero cell line was screened for the synthesized compounds. The compounds 3d and 3e displayed potent in vitro antitubercular activity and may serve as a lead for further optimization. Besides, the experimental findings were in line with the results of molecular docking. Also, the synthesized compounds have also been analyzed for ADME properties and the experimental finding facilitates the development of new and more potent anti-TB agents in this series in the future. Using fluorescence and UV-vis absorption spectroscopy, the binding interaction of compounds (3d and 3e) with human serum albumin (HSA) was investigated. The results showed that, as a result of HSA-compound complex, the fluorescence quenching of HSA by test compounds was a static quenching process. According to Forster's theory, energy transfer efficiency is calculated.