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Here we report bio-functionalized magnetite nanoparticles (MNPs) for the adsorptive removal of U(vi). Over 94% adsorption is still retained ever after 4th cycle. The experimental adsorption was also investigated and supported by DFT calculations.

In recent decades, studies have focused on inorganic nanozymes to overcome the intrinsic drawbacks of bioenzymes due to the demands of improving the reaction conditions and lack of robustness to harsh environmental factors. Many biochemical reactions catalyzed by enzymes require light activation. Light-activated nanozymes have distinct advantages, including being regulated by light stimuli, activating the molecular oxygen to produce reactive oxygen species (ROS) without interfering supplementary oxidants, and often showing a synergistic effect to catalyze some challenging reactions. Only a few studies have been done on this connection. Therefore, it is still a big challenge to develop a nanozyme regulated by light activation. Herein, we uncovered the light-activated oxidase mimicking activity of a conducting polymer polyaniline nanofibers (PANI-NFs). PANI-NFs exhibit intrinsic light-activated brilliant oxidase-like activity, can catalyze the colorless tetramethyl benzidine (TMB) to produce a blue product TMBox, and have a distinct

The assembly of an inclusion complex in an aqueous medium using a metabolizer drug (dyphylline) as guest and β-cyclodextrin as host has been established, which is extremely appropriate for a variety of applications in modern biomedical sciences. The formation of the inclusion complex is established by

Here, four nontraditional fluorescent polymers (

MCO-MnO2-PC||PC as a high-performance flexible asymmetric supercapacitor device.

The co-evaporation approach was used to examine the host-guest interaction and to explore the cytotoxic and antibacterial properties of an important anti-cancer medication, 6-mercaptopurine monohydrate (6-MP) with β-cyclodextrin (β-CD). The UV-Vis investigation confirmed the inclusion complex's (IC) 1 : 1 stoichiometry and was also utilized to oversee the viability of this inclusion process. FTIR, NMR, and XRD, among other spectrometric techniques, revealed the mechanism of molecular interactions between β-CD and 6-MP which was further hypothesized by DFT to verify tentative outcomes. TGA and DSC studies revealed that 6-MP's thermal stability increased after encapsulation. Because of the protection of drug 6-MP by β-CD, the formed IC was found to have higher photostability. This work also predicts the release behavior of 6-MP in the presence of CT-DNA without any chemical changes. An evaluation of the complex's antibacterial activity

Background and aim Epithelial ovarian cancer has the deadliest prognosis amongst gynaecological cancers, warranting an unmet need for newer drug targets. Based on its anticancer as well as abortifacient potential, Moringa oleifera Lam. root was hypothesized to have some implications in follicle stimulating hormone receptor (FSHR) dependent cancers like epithelial ovarian cancer. Experimental procedure Effect of Moringa oleifera Lam. root extract (MRE) was studied in epithelial ovarian cancer cell line through in vitro studies viz. MTT assay, clonogenic assay, cell cycle analysis, flow cytometry, western blot analysis, immunocytochemical analysis of FSHRand c-Myc expression and in vivo studies viz. effect of MRE in mice model of ovarian carcinoma. The structure of the active compound of MRE was elucidated following solvent extraction, purification through column chromatography, preparative TLC and bioactivity guided structural identification through 1H-NMR, 13C-NMR, DEPT-135, ESIMS,FT-IR spectrophotometry, UV–vis–NIR spectrophotometry and DFT study. Results and conclusion Crude MRE displayed cytotoxic activity, induced apoptosis, and attenuated expression of FSHR and c-Myc in ovarian cancer cell line OAW42. MRE also attenuated expression of CD31, FSHR, and c-Myc in tumour xenograft mouse model. Finally, the active compound purified from ethyl acetate-n-hexane subfraction ofMRE, that attenuated viability of ovarian carcinoma cell lines and reduced FSHR and c-Myc expression, was identified as a naturally hydrated-trifattyglyceride, showing aDFT-optimized folded amphipathic structure for easy transportation through hydrophilic and hydrophobic regions in a biological system, indicating its immense therapeutic relevance in epithelial ovarian carcinoma.

Herein, catalyst-free, eco-friendly, photo-triggered, self-degradation of malachite green (MG) and crystal violet (CV) dyes in comparison to photocatalytic degradation were investigated. To the best of our knowledge, this is the first systematic study to demonstrate the reactive oxygen species (ROS), electron (e−) and hole (h+) generation ability of dyes to initiate self-degradation in the presence of direct solar energy (a free source of UV radiation) and UV light (254 and 365 nm). Various experimental conditions, e.g., different dye concentrations, pH, vessel-materials (borosilicate glass and quartz) were optimized to achieve the optimum degradation outcomes. The degradation kinetics of dyes suggested the applicability of second-order-kinetics to all kinds of applied light sources. Investigation of the thermodynamic approach reveals that the self-degradation procedure was endothermic, with activation energies of 46.89 and 52.96 kJ mol−1, respectively, for MG and CV. The self-degradation mechanism was further corroborated by the quantum calculations, while the formation of final degraded products for dye-degradations was established on the basis of mass spectroscopy and total organic carbon (TOC) analysis. The computed emission energies for MG and CV advocate that the excitation energy occurs due to the sole-attribution electron excitation from the Highest Occupied Molecular Orbital (HOMO) to the Lowest Unoccupied Molecular Orbital (LUMO). The close energy difference between the hydroxyl anions and the dyes also facilitates the creation of the hydroxyl radical. In a similar manner, the excited electrons from the aforementioned dyes may readily be transferred to triplet molecular oxygen, which makes it possible to generate super oxide. The radical generated in the process facilitates the self-degradation of the dyes.

Microwave assisted homogeneous heating, selectivity in radical formation, and the faster polymerization facilitate the synthesis, structures, properties, and the higher branching associated stability of multifunctional multipolymers. Thus, the optimum gum tragacanth (GMTR)-grafted pentapolymer hydrogel/ HG2 was synthesized from three monomers, i.e., cis-butenedioic acid (cBDA), N-hydroxymethylacryalamide (NHMAm), and 2-(methacryloyloxy)ethanol (MAOE), and in situ generated 2-(3-((hydroxymethyl)amino)-3-oxopropoxy)ethyl-2-methylbutanoate (CM1) and 2-hydroxyethyl 3-(N-(hydroxymethyl)-2-methylbutanamido)-2-methylpropanoate (CM2) comonomers through microwave assisted facile polymerization in aqueous medium. Here, twenty-one GMTR-grafted-[cBDA-co-CM1-co-NHMAm-co-CM2-co-MAOE/ HG1] hydrogels were prepared by using variable amounts of synthesis parameters, of which the optimum HG2 was chosen for the scale-up repetitive As(III)-exclusion. RSM was used to measure the optimum power-temperature-time of microwave irradiation. The structures of HG1, HG2, and As(III)-adsorbed HG2/ As(III)-HG2, in situ anchored comonomers, GMTR-grafting, reusability, thermostability, and surface phenomena were comprehended by XPS, NMR, UV–vis, FTIR, TG, XRD, DLS, and SEM analyses; pHPZC; network parameters; and thermodynamic variables. The geometries, electronic structures, and variable coordinations of As(III) with HG2 were investigated through DFT studies of HG2 and As(OH)3-HG2. The highest exclusion efficiency of 25 mg HG2 within 5–100 mg L−1 As(III) and at 298 K was 192.91 mg g−1, which was significantly higher than that of HG1.

Herein we have implemented a computational approach in designing sensor molecules for the selective recognition of Cu

The Coronavirus disease-2019 (COVID-19), has become a worldwide pandemic and the scientific communities are struggling to find out the ultimate treatment strategies against this lethal virus, Severe Acute Respiratory Syndrome Coronavirus–2 (SARS-CoV-2). Presently, there is no potential chemically proven antiviral therapy available in the market which can effectively combat the infection caused by this deadly virus. Few vaccines are already developed but it is not clear to the scientific community how much efficient they are to combat SARS-CoV-2. Mode of transmission and symptoms of the disease are two important factors in this regard. Rapid diagnosis of the COVID-19 is very much important to stop its spreading. In this scenario, a complete study starting from symptoms of the disease to vaccine development including various SARS-CoV-2 detection techniques is very much required. In this review article, we have made a partial analysis on the origin, virology, global health, detection techniques, replication pathways, doses, mode of actions of probable drugs, and vaccine development for SARS-CoV-2.

In this work, a novel soluble and air-stable electron acceptor containing perylenediimide moiety named ANTPABA-PDI was designed and synthesized with band gap 1.78eV and that was used as non-fullerene acceptor material. ANTPABA-PDI possess not only good solubility but also much lower LUMO (lowest unoccupied molecular orbital) energy level. Furthermore, its excellent electron acceptor capability also supported by density functional theory calculation which validates the experimental observations. Inverted organic solar cell has been fabricated using ANTPABA-PDI along with P3HT as standard donor material in ambient atmosphere. The device, after characterization in open air, exhibited a power conversion efficiency of 1.70%. This is the first ever PDI based organic solar cell that has been fabricated completely in ambient atmosphere. The characterizations of the device have also been performed in ambient atmosphere. This kind of stable organic material can easily be used in fabricating organic solar cell and therefore it can be used as the best alternative as non-fullerene acceptor materials.

Magnetic CoFe2O4-gC3N4 nanocomposites were successfully synthesized, and their photocatalytic activities toward the decomposition of model synthetic dyes (e.g., methylene blue, methyl orange, and Congo red) in the presence of H2O2 were evaluated under simulated solar light irradiation. The 50CoFe2O4-50gC3N4 nanocomposite exhibited the highest catalytic activity. The catalytic activity of 50CoFe2O4-50gC3N4 toward the photodegradation of some industrially used dyes (such as Drimaren Turquoise CL-B p, Drimaren Yellow CL-2R p, and Drimaren Red CL-5B p) was also examined, and the catalyst exhibited its capability to decompose the industrial dyes completely. An aqueous mixture of these dyes was prepared to mimic the dye-containing wastewater, which was fully photodegraded within 30 min. 50CoFe2O4-50gC3N4 also exhibited facile magnetic separability from the reaction mixture after the accomplishment of photocatalysis reaction and stable performance after five cycles. The high photocatalytic efficiency to degrade several dyes, including dyes used in textile industries, under solar light irradiation makes 50CoFe2O4-50gC3N4 a promising photocatalyst for the treatment of dye-containing wastewater discharged from industries.

We have shown solvent- and substrate-dependent chiral inversion of a few glycoconjugate supramolecules. (Z)-F-Gluco, in which d-glucosamine has been attached chemically to Cbz-protected l-phenylalanine at the C terminus, forms a self-healing hydrogel through intertwining of the nanofibers wherein the gelators undergo lamellar packing in the β-sheet secondary structures with a single chiral handedness. Dihybrid (Z)-F-gluco nanocomposite gel was prepared by in-situ formation of silver nanoparticles AgNPs in the gel; this enhances the mechanical properties of the composite gel through physical crosslinking without altering the packing pattern. In contrast, (Z)-L-gluco bearing an l-leucine moiety does not form a hydrogel but an organogel. Interestingly, the chiral handedness of the aggregates of (Z)-L-gluco can be reversed by choosing suitable solvents. In addition to self-healing behavior, (Z)-L-gluco gel revealed shape persistency. Further, (Z)-F-gluco hydrogel is benign, nontoxic, non-immunogenic, and non-allergenic in animal cells. AgNP-loaded (Z)-F-gluco hydrogel showed antibacterial activity against both Gram-positive and Gram-negative bacteria.

The development of wearable electronic devices and energy storage devices that are thin, lightweight, and flexible has led to the fabrication of flexible all-solid-state supercapacitors with skyscr...

Tridecanoic acid (TDA), an antimicrobial compound, was isolated from Bacillus sp. LBF-01 and purified with the help of column and multidimensional liquid chromatography (MDLC), and characterized by Thin-layer chromatography (TLC), Electrospray Ionisation Mass Spectrometry (ESI–MS), Ultraviolet–Visible (UV–Vis), Fourier Transform Infrared Spectroscopy (FTIR), and Nuclear Magnetic Resonance (NMR) spectroscopic studies. Isolated TDA was potentialized through the synthesis of silver nanoparticles (AgNPs). UV–Vis, FTIR, and TEM analysis showed that synthesized AgNPs were stable, monodispersed, and spherical shape of average 19 nm diameter. Theoretical simulation using Density Functional Theory revealed that AgNPs were stabilized by the tridecanoate form of TDA with a binding energy of 59.9 kJ/mol. Both TDA and AgNPs showed strong antifungal and antibacterial activities against the plant and human pathogenic organisms, however, AgNPs showed higher antimicrobial efficacy than TDA. Synergistic activity of TDA and AgNPs with a fungicide (Bavistin) and antibiotics (Streptomycin and Ciprofloxacin) showed enhanced antimicrobial potency in the range of 20–32%. TDA and AgNPs cause severe morphological abnormalities in Fusarium oxysporum as observed under the light microscope. Hence, the study reveals that the antimicrobial TDA produced by Bacillus sp. LBF-01 have disease control potentiality, and also the TDA stabilized AgNPs have much higher antimicrobial efficacy against the target pathogens that could be utilized in plant and human diseases control.

Naphthalimide-based compound 1 with an imino-phenol functionality has been synthesized, characterized and employed in metal ion sensing in a sol–gel medium. Compound 1 forms stable red gels in DMF–H2O (1 : 1, v/v) and DMSO–H2O (1 : 1, v/v) with the minimum gelation concentrations of 8 mg ml−1 and 10 mg ml−1, respectively. Both the gels were thermo reversible and exhibited good viscoelastic characteristics. Importantly, while the compound 1 in DMF–H2O was insensitive to any metal ion taken in the study, the DMF–H2O gel which shows a highly cross-linked fibrous network was established as Fe3+ responsive over a series of other metal ions. The detection of Fe2+ was also possible in the presence of an oxidising agent. In CH3CN or CH3CN–H2O (4 : 1, v/v) compound 1 shows selective sensing of Cu2+ with a color change. During interaction with Cu2+, the absorption and emission of 1 are significantly changed and distinguishable from other metal ions. The Cu2+ ensemble of 1 shows ‘turn on’ emission selectively in the presence of S2− ions. The experimental findings have been explained by theoretical study using density functional theory.

Herein we have investigated the ability of the (6,6) MoS2-nanotube (NT) to sense environmentally hazardous electrophilic and nucleophilic gases using density functional theory (DFT). CO, CO2, H2O and NH3 gases were chosen for adsorption on the (6,6) MoS2-NT and different adsorption parameters such as adsorption energy, projected density of states (PDOS), band structure and structural changes after adsorption were evaluated. Nucleophilic gases NH3 and H2O showed a fairly high amount of electron density transfer from gas molecules to the NT while the opposite trend was realized for electrophilic gases CO and CO2. Among the four gases, H2O has the highest amount of adsorption energy (−1.74 eV) and a moderately high amount of charge transfer from H2O to the NT. Gas sensing behaviour was further rationalized from the enhanced I–V characteristics of gas adsorbed nanotubes compared to pristine ones. Analysis of results revealed that the (6,6) MoS2-NT showed a decent level of gas sensing properties towards CO, CO2, H2O and NH3 gases, and high selectivity for H2O makes the MoS2-NT superior to previously reported MoS2-monolayer in this matter. These results suggest the possibility of fabrication of highly efficient MoS2-NT based gas sensors for environmentally hazardous gases.