Insighting isatin derivatives as potential antiviral agents against NSP3 of COVID-19.

The world is now facing intolerable damage in all sectors of life because of the deadly COVID-19 pandemic caused by the severe acute respiratory syndrome coronavirus 2. The discovery and development of anti-SARS-CoV-2 drugs have become pragmatic in the time needed to fight against this pandemic. The non-structural protein 3 is essential for the replication of transcriptase complex (RTC) and may be regarded as a possible target against SARS-CoV-2. Here, we have used a comprehensive in silico technique to find potent drug molecules against the NSP3 receptor of SARS-CoV-2. Virtual screening of 150 Isatin derivatives taken from PubChem was performed based on their binding affinity estimated by docking simulations, resulting in the selection of 46 ligands having binding energy greater than -7.1 kcal/mol. Moreover, the molecular interactions of the nine best-docked ligands having a binding energy of ≥ -8.5 kcal/mol were analyzed. The molecular interactions showed that the three ligands (S5, S16, and S42) were stabilized by forming hydrogen bonds and other significant interactions. Molecular dynamic simulations were performed to mimic an in vitro protein-like aqueous environment and to check the stability of the best three ligands and NSP3 complexes in an aqueous environment. The binding energy of the S5, S16, and S42 systems obtained from the molecular mechanics Poisson-Boltzmann surface area also favor the system's stability. The MD and MM/PBSA results explore that S5, S16, and S42 are more stable and can be considered more potent drug candidates against COVID-19 disease. Supplementary Information: The online version contains supplementary material available at 10.1007/s11696-022-02298-7.

The novel economical synthesis and antimicrobial activity of a trithiocarbonate derivative.

The compound diethyl 2,2'-(thiocarbonyl-bis(sulfanediyl))-diacetate 4 belongs to the trithiocarbonate class containing a trithiocarbonate function group flanked by ethyl acetate. In this procedure, a novel economic synthesis route to obtain compound 4 is described. This compound proved to possess broad-spectrum antimicrobial activity both in vitro and in vivo, and could be used as a lead compound. It is worth mentioning that this compound has been patented [No. US 9,988,348 B1; date of patent: June 5, 2018].

All Solid-State Poly (Vinyl Chloride) Membrane Potentiometric Sensor Integrated with Nano-Beads Imprinted Polymers for Sensitive and Rapid Detection of Bispyribac Herbicide as Organic Pollutant.

All-solid-state potentiometric sensors were prepared by using polyaniline (PANI) as the solid contact material. A film of PANI (thickness approximately being 0.25 µm) was deposited on a solid substrate (carbon screen printed platform). The PANI layer was subsequently coated with an ion-selective membrane (ISM) containing uniform-sized molecularly imprinted nanoparticles to produce a solid-contact ion-selective electrode (SC/ISE) for bispyribac herbicide (sensor I). In addition, aliquat 336 was also used as an ion exchanger in plasticized PVC membrane (sensor II). The proposed sensors revealed a remarkably improved sensitivity towards bispyribac ions with anionic slopes of -47.8 ± 1.1 (r² = 0.9995) and -44.4 ± 1.4 (r² = 0.9997) mV/decade over a linear range 1.0 × 10-2⁻8.6 × 10-6 M, 1.0 × 10-2⁻9.0 × 10-6 M and detection limits of 1.33 and 1.81 µg/mL for sensors I and II, respectively.Selectivity of both sensors is significantly high for different common pesticides and inorganic anions. The potential stability of the SC/ISEs was studied using chronopotentiometry. Electrochemical impedance spectrometry was used to understand the charge-transfer mechanisms of the different types of ion-selective electrodes studied. The impedance response of the electrodes was modelled by using equivalent electrical circuits. The sensors were used for a direct measurement of the bispyribac content in commercial herbicide formulations and soil samples collected from agricultural lands planted with rice and sprayed with bispyribac herbicide. The results agree fairly well with data obtained using HPLC method.

Synthesis, X-ray Analysis, Biological Evaluation and Molecular Docking Study of New Thiazoline Derivatives.

A series of new thiazoline derivatives were synthesized. Structure analyses were accomplished employing 1H-NMR, 13C-NMR, X-ray and MS techniques. The in vitro antitumor activities were assessed against human hepatocellular carcinoma (HepG-2) and colorectal carcinoma (HCT-116) cell lines. The results revealed that the thiazolines 5b and 2c exhibited significant activity against the two cell lines. The in vitro antimicrobial screening showed that the thiazolines 2c, 5b and 5d showed promising inhibition activity against Salmonella sp. Additionally, the inhibition activity of thiazolines 2e and 5b against Escherichia coli was comparable to that of the reference compound gentamycin.

Estimation of hazardous materials in water and their toxicity levels in Mahayel Aseer, Kingdom of Saudi Arabia (KSA).

This work aims to evaluate the different water sources available in Mahayel Aseer, KSA, chemically, toxicology and microbiologically. Several water samples, such as tap water, differentially desalinated water and bottled water, were analysed. Moreover, different metal ions and anions, including sodium, potassium, calcium, lead, cadmium, manganese, bicarbonate, fluoride, chloride, sulphate, nitrate and nitrite, were evaluated and assessed for human health. Bacterial and fungal pollutions arising from various water sources were also investigated. This study was conducted on polymer bottles and the best storage conditions. In order to acquire purified water safe for human consumption, certain recommendations pertaining to the steps of water treatment can be recommended.

Ag-Doped ZnO Nanoparticles for Enhanced Ethanol Gas Sensing Application.

Herein, we report the synthesis, characterization and ethanol gas sensing application of Ag-doped ZnO nanoparticles. The nanoparticles were synthesized through a facile hydrothermal process and characterized through various characterization techniques. The detailed characterizations confirmed that the synthesized Ag-doped ZnO nanoparticles are grown in high density with an average diameter of ~20 ± 5 nm, possessing well-crystalline wurtzite hexagonal crystal structure and exhibiting good optical properties. The as-synthesized Ag-doped ZnO nanoparticles were further used as functional material to fabricate efficient ethanol gas sensor which exhibited excellent gas response. The detailed gas sensing experiments revealed that at an optimized temperature, i.e., 320 °C, the recorded gas response was 32.815 for 200 ppm concentration of ethanol gas. Finally, a plausible gas sensing mechanism was also presented in this paper.

Effect of gallium concentrations on the morphologies, structural and optical properties of Ga-doped ZnO nanostructures.

The effect of gallium ion concentrations (0.5 and 2%) on the morphologies, structural and optical properties of Ga-doped ZnO nanostructures are presented. Ga-doped ZnO nanostructures were synthesized on silicon substrates by simple thermal evaporation process using metallic zinc and Ga powders in the presence of oxygen. Interestingly, it was observed that Ga-ions incorporation in ZnO nanomaterials play an important role on the growth kinetics and hence on the morphologies of as-grown Ga-doped ZnO nanostructures. It was seen that at low Ga-concentration, needle-shaped Ga-doped ZnO nanostructures are formed, presumably by subsequent stacking of hexagonal plates. However, when increasing the Ga-concentration, multipods of Ga-doped ZnO were grown. In addition to the morphologies, incorporating Ga-ions into ZnO also affect the room-temperature photoluminescence properties. Therefore, at lower Ga-ion concentration, an intense UV emission was observed while at high Ga-concentration a deep level emission was seen in the room-temperature photoluminescence spectra. This research demonstrates that by controlling the Ga-ion concentration the morphologies and optical properties of ZnO nanomaterials can be tailored.

A study on managing plastic waste to tackle the worldwide plastic contamination and environmental remediation.

Over the past 50 years, the emergence of plastic waste as one of the most urgent environmental problems in the world has given rise to several proposals to address the rising levels of contaminants associated with plastic debris. Worldwide plastic production has increased significantly over the last 70 years, reaching a record high of 359 million tonnes in 2020. China is currently the world's largest plastic producer, with a share of 17.5%. Of the total marine waste, microplastics account for 75%, while land-based pollution accounts for responsible for 80-90%, and ocean-based pollution 10-20% only in overall pollution problems. Even at small dosages (10 µg/mL), microplastics have been found to cause toxic effects on human and animal health. This review examines the sources of microplastic contamination, the prevalent reaches of microplastics, their impacts, and the remediation methods for microplastic contamination. This review explains the relationship between the community composition and the presence of microplastic particulate matter in aquatic ecosystems. The interaction between microplastics and emerging pollutants, including heavy metals, has been linked to enhanced toxicity. The review article provided a comprehensive overview of microplastic, including its fate, environmental toxicity, and possible remediation strategies. The results of our study are of great value as they illustrate a current perspective and provide an in-depth analysis of the current status of microplastics in development, their test requirements, and remediation technologies suitable for various environments.

TiO2-CeO2/g-C3N4 S-scheme heterostructure composite for enhanced photo-degradation and hydrogen evolution performance with combined experimental and DFT study.

The g-C3N4/TiO2 nanocomposites (NCs) are fabricated by optimization of calcination and subsequent hydrothermal technique decorated with CeO2 nanoparticles (NPs) to build the g-C3N4/TiO2-CeO2 hybrid NCs. The chemical and surface characterizations of structural, morphological, elemental composition, optical, photo-degradation, HER performance and the DFT computation has been efficiently analyzed. The g-C3N4/TiO2-CeO2 composite photocatalysts (PCs) exhibit photocatalytic improved performance (∼97 %) for MB aqueous dye related to pristine g-C3N4 and g-C3N4/TiO2 composite PCs. The obtained k value of the g-C3N4/TiO2/CeO2 heterostructure composite PCs has around 0.0262 min-1 and 6.1, 2.6 and 1.5 times higher than to g-C3N4 (0.0043 min-1), g-C3N4/CeO2 (0.0099 min-1) and g-C3N4/TiO2 (0.0180 min-1) PCs respectively. Likewise, the synergistic probable S-scheme charge separation mechanism based on scavengers' tests and other values, which leads to effective separation of photo-excited (e--h+) pairs, whereas high degradation and more H2O molecules have photo-reduction to H2. The H2 evolution reaction (HER) and the electrochemical impedance spectroscopy (EIS) of the as-obtained samples were explored via electrochemical study. This exertion recommends that the rational strategy and building of g-C3N4/TiO2-CeO2 nano-heterostructures were beneficial for developing visible-light-driven recyclable PCs for ecological refinement.

Tailoring the ultrafast and nonlinear photonics of MXenes through elemental replacement.

Due to the outstanding electronic properties, unique chemical surface termination units and rich elemental compositions, MXenes have become promising candidates for the development of new generation optoelectronic devices. However, there is still a gap between advanced photonics applications and fundamental understanding of ultrafast carrier photo-physics dynamics and a nonlinear optical response in layered MXenes. Here, we present insight into the excited state relaxation processes and nonlinear optical response of few-layer Ti3CN and Ti3C2 nanosheets (NSs) via transient absorption spectroscopy and Z-scan measurements. Owing to similar structural compositions, the transient absorption and nonlinear absorption characteristics behave totally opposite. In addition, photo-induced bandgap renormalization and Pauli blocking phenomena exist in Ti3C2 and Ti3CN NSs, respectively. The element replacement may be a new strategy for tunable carrier kinetics and nonlinear optical response of MXenes. These research studies may provide insight into ultrafast carrier photo-physics dynamics as well as promote MXene-based advanced photonics and their applications in optoelectronic devices.

Effect of Nickel Doping on the Properties of Hydroxyapatite Nanoparticles.

Herein, we studied the effect of nickel (Ni) doping on the properties of hydroxyapatite (HAp) nanoparticles synthesized by facile ultrasonication assisted wet chemical synthesis process. Various doping concentrations of nickel, i.e., 0.01 M, 0.05 M and 0.10 M, were used to dope into hydroxyapatite nanoparticles. The synthesized nanoparticles were characterized by X-ray diffraction (XRD) pattern, scanning electron spectroscopy (SEM), Fourier transform infrared (FTIR) spectroscopy, UV-Visible spectroscopy and Raman-scattering spectroscopy. The detailed structural characterizations confirmed that the crystallite sizes of the Ni-doped hydroxyapatite nanoparticles were reduced up to 53% compared to pure hydroxyapatite upon the doping of different concentrations of Ni ions. The agglomeration in the nanoparticles was also reduced by increasing the doping concentration of Ni ions. The XRD studies revealed that the average crystallite size of the synthesized Ni-doped HAp was decreased with increasing the concentration of Ni2+ ion doping and this observation was well-consistent with the SEM results. The FTIR and Raman studies well-confirmed the formation of pure HAp and Ni-doped HAp. Further, doping with Ni creates a new level of energy between the conductive band and the valence band and hence with increasing the concentration of Ni2+, the intensity in the UV-vis spectra was enhanced.

Enhanced Photocatalytic Performance of Sn6SiO8 Nanoparticles and Their Reduced Graphene Oxide (rGO) Nanocomposite.

Photocatalysts provide excellent potential for the full removal of organic chemical pollutants as an environmentally friendly technology. It has been noted that under UV-visible light irradiation, nanostructured semiconductor metal oxides photocatalysts can degrade different organic pollutants. The Sn6SiO8/rGO nanocomposite was synthesized by a hydrothermal method. The Sn6SiO8 nanoparticles hexagonal phase was confirmed by XRD and functional groups were analyzed by FT-IR spectroscopy. The bandgap of Sn6SiO8 nanoparticles (NPs) and Sn6SiO8/GO composites were found to be 2.7 eV and 2.5 eV, respectively. SEM images of samples showed that the flakes like morphology. This Sn6SiO8/rGO nanocomposite was testing for photocatalytic dye degradation of MG under visible light illumination and excellent response for the catalysts. The enhancement of photocatalytic performance was mainly attributed to the increased light absorption, charge separation efficiency and specific surface area, proved by UV-vis DRS. Further, the radical trapping experiments revealed that holes (h+) and superoxide radicals (·O-2) were the main active species for the degradation of MG, and a possible photocatalytic mechanism was discussed.

Structural, Optical and Magnetic Properties of Zn1-xCoxO Nanoparticles.

Zn1-xCoxO nanoparticles with three different values of 'x' (x = 0.05, 0.10, 0.15) were prepared by chemical co-precipitation process without any further heat treatment. The X-ray diffraction studies confirmed the wurtzite hexagonal crystal structure for synthesized Zn1-xCoxO nanoparticles. The dislocation density results reveal that there is an increase in the concentration of lattice imperfections with increasing the concentration of Co ions. The true values of lattice constants were calculated by using Nelson-Riley Function (NRF). Further, the average bond length (BL) were also calculated and presented. The optical and magnetic properties of Zn1-xCoxO nanoparticles were examined by room-temperature photoluminescence (PL) spectroscopy and vibrating sample magnetometer (VSM), respectively. The calculated values of magnetic susceptibility for Zn1-xCoxO nanoparticles with x = 0.05, 0.10, 0.15 were found to be 9.883×10-4, 2.29×10-2 and 2.37×10-2, respectively.

Visible-Light Driven Photocatalytic Degradation of Eosin Yellow (EY) Dye Based on NiO-WO3 Nanoparticles.

Herein, we report a simple synthesis, characterization and photocatalytic degradation application of composite NiO-WO3 nanoparticles. The nanoparticles were synthesized by facile low-temperature method and characterized by several techniques such as X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and UV-Vis diffuse reflectance spectra (DRS). The synthesized NiO-WO3 nanoparticles were used as efficient photocatalyst for the photocatalytic degradation of Eosin yellow (EY) dye. Interestingly, the synthesized photocatalytic exhibited a significant visible-light driven photocatalytic degradation of Eosin yellow (EY) dye. Under optimized conditions (pH = 5, catalyst dosage = 3 µM and initial dye concentration= 1.0 g/L), the obtained photo degradation of EY dye was above 95% in 180 min under visible light irradiation. Remarkably, reusability of the prepared photocatalyst was also observed and the photo-degradation reactions follow the pseudo-first-order model.

Synthesis of Iron Oxide@Pt Core-Shell Nanoparticles for Reductive Conversion of Cr(VI) to Cr(III) and Antibacterial Studies.

Herein, we report the facile synthesis of Iron oxide@Pt core-shell nanoparticles (NPs) by facile two step synthesis process. The first step follows the growth of iron oxide nanoparticle by thermal decomposition process while the second step deals with the formation of iron oxide@Pt core-shell nanoparticles by the chemical reduction method. The synthesized core-shell nanoparticles were characterized by several techniques and used for the catalytic reductive translation of Cr(VI) to Cr(III) in the presence of formic acid by a UV-vis spectrophotometer. The UV photo-spectrometer analysis confirmed the conversion efficiency from 12% to as high as 98.8% at the end of 30 minutes. Thus, the presence of Iron oxide @Pt core-shell nanoparticles (NPs) can be effectively used as a catalyst for the reducion of Cr(VI) to Cr(III) ions. Additionally, antibacterial studies were performed for the prepared core-shell nanoparticles against two bacterial strains, i.e., gram (+ve) Staphylococcus Aureus (S. Aureus) and gram (-ve) Escherichia Coli (E. Coli).

Effect of Synthesis Temperature on the Morphologies, Optical and Electrical Properties of MgO Nanostructures.

Herein, we report the effect of synthesis temperature on the morphologies, optical and electronic properties of magnesium oxide (MgO) nanostructures. The MgO nanostructures were synthesized at different temperatures, i.e., 100 °C, 300 °C, and 600 °C by simple chemical reaction process and their morphology, particle size, optical, and electrical properties were examined by different techniques such as scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy and UV-Vis. spectroscopy. The morphological investigations revealed that various morphologies of MgO nanostructures, i.e., nanoparticles, nanosheet networks, and nanoneedles were synthesized at 100 °C, 300 °C, and 600 °C. The XRD results confirmed that with increasing the synthesis temperature, the crystallinity of the synthesized nanostructures increases. Further, the dielectric properties and AC conductivity at various frequencies for MgO nanostructures were studied which revealed that the dielectric losses decrease with increase in frequency and temperature. In addition, the observed band gap decreases from 4.89 eV to 4.438 eV (100 °C to 600 °C) representing its increase in the conductivity.

Influence of Incorporated Barium Ion on the Physio-Chemical Properties of Zinc Oxide Nanodisks Synthesized via a Sonochemical Process.

Nanostructure materials are of interest in last few decades due to their unique size-dependent physio-chemical properties. In this paper, zinc oxide (ZnO) and barium doped ZnO nanodisks (NDs) were synthesized using sonochemical method and characterized by various techniques such as X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, scanning electron microscope (SEM), UV-vis absorption and dielectric measurements. The XRD and FTIR studies confirm the crystalline nature of ZnO NDs, and the average crystallite size was found to be ~25 nm for pure ZnO and ~22 nm for Ba doped ZnO NDs. SEM study confirmed the spherical shaped ZnO NDs with average sizes in the range of 20-30 nm. The maximum absorbance was obtained in the 200-500 nm regions with a prominent peak absorbance were observed by UV-vis spectra. The corresponding band gap for ZnO NDs and Ba doped ZnO NDs were calculated using Tauc's plot and was found to be 3.12 and 3.04, respectively. The conductivity and dielectric measurements as a function of frequency have been studied.

Rapid Growth of TiO2 Nanoflowers via Low-Temperature Solution Process: Photovoltaic and Sensing Applications.

This paper reports the rapid synthesis, characterization, and photovoltaic and sensing applications of TiO2 nanoflowers prepared by a facile low-temperature solution process. The morphological characterizations clearly reveal the high-density growth of a three-dimensional flower-shaped structure composed of small petal-like rods. The detailed properties confirmed that the synthesized nanoflowers exhibited high crystallinity with anatase phase and possessed an energy bandgap of 3.2 eV. The synthesized TiO2 nanoflowers were utilized as photo-anode and electron-mediating materials to fabricate dye-sensitized solar cell (DSSC) and liquid nitroaniline sensor applications. The fabricated DSSC demonstrated a moderate conversion efficiency of ~3.64% with a maximum incident photon to current efficiency (IPCE) of ~41% at 540 nm. The fabricated liquid nitroaniline sensor demonstrated a good sensitivity of ~268.9 µA mM-1 cm-2 with a low detection limit of 1.05 mM in a short response time of 10 s.

Mechanical and tribological properties of the tricalcium phosphate - magnesium oxide composites.

The mechanical of the tricalcium phosphate matrix sintered with different amounts of the magnesium oxide have been investigated. The tricalcium phosphate - magnesium oxide composites were characterized by using the mechanical properties such as rupture strength, Vickers hardness and elastic modulus. The effects of the sintering process on the structural changes of the composites were investigated. At 1300 °C, the highest performance was obtained for the tricalcium phosphate containing 5 wt% MgO. The maximum mechanical strength and Young's modulus of the composites reached 9 MPa and 38 GPa, respectively. The result can be explained by the formation of both, liquid phase, which helps to fill the pores in the microstructure, and a new phase relative to the calcium magnesium phosphate. At 1400 °C and beyond 5 wt% MgO, the performances of the composites are hindered by the intragranular porosity formation and by the exaggerated grain growth. The addition of the magnesium oxide to the tricalcium phosphate matrix promotes the reduction of the wear rate and the friction coefficient. The composites performances are close to the enamel.

A novel synthesis, X-ray analysis and computational studies of (Z)-ethyl 2-((Z)-5-((dimethylamino)methylene)- 4-oxo-3-phenylthiazolidin-2-ylidene)acetate as a potential anticancer agent.

BACKGROUND: 4-Thiazolidinone ring is reported to have almost all types of biological activities. Also, it present in many marketed drugs. RESULTS: Ethyl acetoacetate reacted with phenyl isothiocyanate and ethyl chloroacetate in presence of K2CO3 and DMF to afford the thiazolidinone derivative 5. Thiazolidinone 5 reacted with dimethylformamide-dimethylacetal to afford (Z)-ethyl 2-((Z)-5-((dimethylamino) methylene)-4-oxo-3-phenylthiazolidin-2-ylidene)acetate (6). The structure of thiazolidinone 6 was elucidated from its spectral analysis and X-ray crystallography and was optimized using B3LYP/6-31G(d,p) method. The geometric parameters and NMR spectra were discussed both experimentally and theoretically. Also, the natural charges at the different atomic sites were predicted. The synthesized compounds had moderate cytotoxic activity. CONCLUSIONS: An unexpected synthesis of (Z)-ethyl 2-((Z)-5-((dimethylamino)methylene)-4-oxo-3-phenylthiazolidin-2-ylidene)acetate via deacetylation mechanism. The structure was established using X-ray and spectral analysis. The geometric parameters, and NMR spectra were discussed. The synthesized compounds showed moderate anticancer activity.