Metal-Metalloid Modified C Fullerene: A Dual Role in Drug Delivery and Sensing for Anticancer Chlormethine Explored through DFT and MD Simulations.

Spurred by the latest developments and growing utilization of zero-dimensional (0D) drug delivery and drug sensors, this investigation examines the possibilities of the 0D C fullerene for drug delivery and the detection of the anticancer drug chlormethine (CHL), the overabundance of which poses a significant threat to living organisms. This study employs density functional theory and ab initio molecular dynamics (AIMD) simulations (AIMD) to evaluate and gain insights into the interaction mechanisms between pristine C fullerene, metal-metalloid (MM)-modified C fullerene (with Al, Fe, and B), and the anticancer drug CHL. It is observed that in the gas phase, the CHL drug molecule adsorbs onto the fullerenes in the following order: B-C > Fe-C > Al-C > C.

Selection on synonymous codon usage in soybean (Glycine max) WRKY genes.

The WRKY transcription factor gene family in soybean [Glycine max (L.) Merr.] (GmWRKY) is critical for the plant's development and stress responses.

Size-Dependent Fullerenes for Enhanced Interaction of l-Leucine: A Combined DFT and MD Simulations Approach.

Fullerene-based biosensors have received great attention due to their unique electronic properties that allow them to transduce electrical signals by accepting electrons from amino acids. Babies with MSUD (maple syrup urine disease) are unable to break down amino acids such as l-leucine, and excess levels of the l-leucine are harmful. Therefore, sensing of l-leucine is foremost required.

Toward Continuous Breath Monitoring on a Mobile Phone Using a Frugal Conducting Cloth-Based Smart Mask.

A frugal humidity sensor that can detect changes in the humidity of exhaled breath of individuals has been fabricated. The sensor comprises a humidity-sensitive conducting polymer that is formed on a cloth that acts as a substrate. Interdigitated silver electrodes were screen-printed on the modified cloth, and conducting threads connected the electrodes to the measurement circuit.

Industrial Utilization of Capacitive Deionization Technology for the Removal of Fluoride and Toxic Metal Ions (As and Pb).

Capacitive deionization (CDI) is an emerging desalination technology, particularly useful for removing ionic and polarizable species from water. In this context, the desalination performance of fluoride and other toxic species (lead and arsenic) present in brackish water at an industrial scale of a few kilo liters using a CDI prototype built by InnoDI Private Limited is demonstrated. The prototype is highly efficient in removing ionic contaminants from water, including toxic and heavy metal ions.

2D-Molybdenum Disulfide-Derived Ion Source for Mass Spectrometry.

Generation of current or potential at nanostructures using appropriate stimuli is one of the futuristic methods of energy generation. We developed an ambient soft ionization method for mass spectrometry using 2D-MoS, termed streaming ionization, which eliminates the use of traditional energy sources needed for ion formation. The ionic dissociation-induced electrokinetic effect at the liquid-solid interface is the reason for energy generation.

Microdroplet Impact-Induced Spray Ionization Mass Spectrometry (MISI MS) for Online Reaction Monitoring and Bacteria Discrimination.

Microdroplet impact-induced spray ionization (MISI) is demonstrated involving the impact of microdroplets produced from a paper and their impact on another, leading to the ionization of analytes deposited on the latter. This cascaded process is more advantageous in comparison to standard spray ionization as it performs reactions and ionization simultaneously in the absence of high voltage directly applied on the sample. In MISI, we apply direct current (DC) potential only to the terminal paper, used as the primary ion source.

Holey MoS Nanosheets with Photocatalytic Metal Rich Edges by Ambient Electrospray Deposition for Solar Water Disinfection.

A new method for creating nanopores in single-layer molybdenum disulfide (MoS) nanosheets (NSs) by the electrospray deposition of silver ions on a water suspension of the former is introduced. Electrospray-deposited silver ions react with the MoS NSs at the liquid-air interface, resulting in AgS nanoparticles which enter the solution, leaving the NSs with holes of 3-5 nm diameter. Specific reaction with the S of MoS NSs leads to Mo-rich edges.

In situ monitoring of electrochemical reactions through CNT-assisted paper cell mass spectrometry.

A novel method of coupling electrochemistry (EC) with mass spectrometry (MS) is illustrated with a paper-based electrochemical cell supported by carbon nanotubes (CNTs). The electrochemically formed ions, created at appropriate electrochemical potentials, are ejected into the gas phase from the modified paper, without the application of additional potential. The electrochemical cell was fabricated by using a rectangular CNT-coated Whatman 42 filter paper with printed electrodes, using silver paste.

Highly Sensitive As Detection Using Electrodeposited Nanostructured MnO and Phase Evolution of the Active Material during Sensing.

A simple, one-step electrodeposition approach has been used to fabricate MnO on an indium-doped tin oxide substrate for highly sensitive As detection. We report an experimental limit of detection of 1 ppb through anodic stripping voltammetry with selectivity to As in the presence of 10 times higher concentrations of several metal ions. Additionally, we report the simultaneous phase evolution of active material occurring through multiple stripping cycles, wherein MnO/MnO eventually converts to MnO as a result of change in the oxidation states of manganese.

Determination of vertical ionization potential of nitroso-benzoimidazothiazole using charge transfer interaction with a series of acceptors.

This is the first report of UV-Vis spectral investigations of electron donor-acceptor complexes of bio active 3-Nitroso-2-phenylbenzo[d]imidazo[2,1-b]thiazole (BIT1) with chloranils, nitrobenzenes and fullerenes in DMSO medium. Well defined charge transfer (CT) absorption bands in the visible region have been sited. Oscillator strengths, transition dipole and resonance energies of the CT complexes have been estimated.

Metal-free C-H arylation of imidazoheterocycles with aryl hydrazines.

A simple and efficient metal-free arylation of imidazo[1,2-]pyridines at the C-3 position with arylhydrazine has been achieved at room temperature under ambient air conditions. Various 2,3-disubstituted imidazopyridines and imidazothiazoles were synthesized with high yields. The present methodology demonstrates the usefulness of commercially available aryl hydrazine as an arylating agent.

Visible Light Organic Photoredox-Catalyzed C-H Alkoxylation of Imidazopyridine with Alcohol.

The visible light-mediated C-3 alkoxylation of imidazopyridines with alcohols has been achieved using rose bengal as an organic photoredox catalyst at room temperature. Widely abundant air acts as the terminal oxidant that avoids the use of a stoichiometric amount of peroxo compounds. A wide range of functional groups could be tolerated under the reaction conditions to produce C(sp)-H alkoxylated products in high yields.

Ligand sensitized strong luminescence from Eu-doped LiYF nanocrystals: a photon down-shifting strategy to increase solar-to-current conversion efficiency.

Lanthanide (Ln)-doped nanocrystals generally display low luminescence quantum efficiency due to forbidden nature of the 4f-4f transition besides possessing low absorption cross sections (∼10 M cm). Considering the demand for these materials, particularly for light emission and bioimaging applications, it is very important to improve their quantum efficiency. This work demonstrates a strategy to enhance Si solar cell efficiency via sensitization of Eu ions luminescence from colloidal nanocrystals.

Copper-Catalyzed Regioselective Synthesis of Multisubstituted Furans by Coupling between Ketones and Aromatic Olefins.

A regioselective synthesis of multisubstituted furan derivatives has been developed via Cu(II)-catalyzed intermolecular annulation of aryl ketones with a wide range of aromatic olefins under ambient air in good yields. This protocol is applicable to both cyclic and acyclic aryl ketones.

(Diacetoxy)iodobenzene-Mediated Oxidative C-H Amination of Imidazopyridines at Ambient Temperature.

(Diacetoxy)iodobenzene (PIDA)-mediated direct oxidative C-H amination for the synthesis of 3-amino substituted imidazopyridines has been achieved under metal-free conditions at room temperature in short reaction times. This methodology is also applicable for the regioselective amination of indolizines. Experimental results suggest that the reaction likely proceeds through a radical pathway.

Zn(OTf)-Catalyzed Synthesis of Imidazole-Substituted Allenes.

A Zn(OTf)-catalyzed simple and efficient method has been developed for the synthesis of imidazole-substituted allenes by the reaction of 1,1,3-triphenylprop-2-yn-1-ol and imidazoheterocycles. A library of tetrasubstituted allenes with broad functionalities have been prepared with excellent yields. The present methodology is also applicable to imidazo[1,2-a]pyrimidine, imidazo[2,1-b]thiazole and benzo[d]imidazo[2,1-b]thiazole.

Switching the regioselectivity in the copper-catalyzed synthesis of iodoimidazo[1,2-a]pyridines.

A unique copper-catalyzed binucleophilic switching of 2-aminopyridine has been developed for the regioselective synthesis of 2- and 3-iodoimidazo[1,2-a]pyridines using alkenes/alkynes as coupling partners in the presence of molecular iodine under aerobic reaction conditions. This method was also applied to the synthesis of 2-iodo-3-phenylbenzo[d]imidazo[2,1-b]thiazoles. This protocol offers an easy route towards the synthesis of 2,3-diarylimidazo[1,2-a]pyridines.

Regioselective synthesis of nitrosoimidazoheterocycles using tert-butyl nitrite.

A simple and practical method has been developed for the regioselective nitrosylation of imidazopyridines via C(sp(2))-H bond functionalization using tert-butyl nitrite under mild reaction conditions in a short time. A library of 3-nitrosoimidazopyridines with broad functionalities was synthesized in near quantitative yields. The present protocol is also applicable to imidazo[2,1-b]thiazole and benzo[d]imidazo[2,1-b]thiazole.

Start codon targeted (SCoT) polymorphism reveals genetic diversity in wild and domesticated populations of ramie (Boehmeria nivea L. Gaudich.), a premium textile fiber producing species.

Twenty-four start codon targeted (SCoT) markers were used to assess genetic diversity and population structure of indigenous, introduced and domesticated ramie (Boehmeria nivea L. Gaudich.).

Computational analysis and predictive modeling of polymorph descriptors.

Background: A computation approach based on integrating high throughput binding affinity comparison and binding descriptor classifications was utilized to establish the correlation among substrate properties and their affinity to Breast Cancer Resistant Protein (BCRP). The uptake rates of Mitoxantrone in the presence of various substrates were evaluated as an in vitro screening index for comparison of their binding affinity to BCRP.The effects of chemical properties of various chemotherapeutics, such as antiviral, antibiotic, calcium channel blockers, anticancer and antifungal agents, on their affinity to BCRP, were evaluated using HEK (human embryonic kidney) cells in which 3 polymorphs, namely 482R (wild type) and two mutants (482G and 482T) of BCRP, have been identified.