Chiral Self-Assembly of a Pyrene-Appended Glutamylalanine Dipeptide and Its Charge Transfer Complex: Fabrication of Magneto-Responsive Hydrogels and Human Cell Imaging.

The formation of a robust, self-healing hydrogel of a novel pyrene-appended dipeptide, Py-E-A (L-Glutamic acid short as E; L-Alanine short as A) is demonstrated. Detailed studies suggest that nanoscopic fibers with a length of several micrometers have formed by chiral self-organization of Py-E-A gelators. Additionally, live human PBMCs imaging is shown using the Py-E-A fluorophore.

Uncovering Integrated Dual-State ESIPT-Conductivity, Redox-Capacity, and Opto-Electronic Responses Toward Hg(II)/ Cr(III) of Aliphatic Fluorescent Polymers.

Excited-state intramolecular proton transfer (ESIPT)-associated dual-state emissive aliphatic dual-light emitting conducting polymers (DLECPs) having oxidation-reduction capacities are prepared polymerizing 2-acrylamido-2-methylpropane-1-sulfonic acid, methacrylic acid, and 2-methyl-3-(N-(2-methyl-1-sulfopropan-2-yl)acrylamido)propanoic acid monomers. Of as-synthesized DLECPs, nuclear magnetic resonance (NMR) and Fourier transform infrared (FTIR) spectroscopies, fluorescent enhancements (I/I), and computational investigation indicate intriguing photophysical features in DLECP3 (optimum composition). In DLECP3, ─CONH─, ─CON<, and ─COOH subluminophores are recognized by density-functional theory (DFT)/time-dependent-DFT calculations and experimental investigations.

Exploring Through-Space Charge Transfer-Mediated Optoelectrochemical Properties of Dual-State Luminescent Aliphatic Polymers and Optoelectronic Responses toward Metal Ions.

Herein, natural-synthetic hybrid dual-state luminescent conducting polymers (DLCPs/DLCP1-DLCP8) possessing significant optoelectrochemical properties are strategically developed by the polymerization of prop-2-enamide, cis-butenedioic acid, 2-acrylamido-2-methylpropane-1-sulfonic acid, and in situ-generated 2-(3-acrylamidopropanamido)-2-methylpropane-1-sulfonic acid alongside the grafting of gum tragacanth. The spectroscopic data of aliphatic DLCPs affirm DLCP7 as the most stable supramolecular assembly endowing optoelectronic properties. Computational calculations identified -C(═O)NH-, -C(═O)OH, -OH, and -SOH as subluminophores.

A benzimidazole-based Cu(II) complex catalyzed site-selective C-H sulfenylation of imidazo-[1,2-]pyridines using CS as a sulfur source.

A new benzimidazole-based Cu(II) complex catalyzed site-selective sulfenylation of imidazo[1,2-]pyridines with benzyl/alkyl/allyl bromides and CS at 100 °C in DMF : HO is reported. The present methodology has been developed for the synthesis of 3-sulfenyl imidazo[1,2-]pyridines in good yields with a broad substrate scope. In this protocol, CS, commonly known as a non-polar small molecule bioregulator (SMB), is converted to valuable sulfenylated imidazo[1,2-]pyridine derivatives.

A flexible solid-state asymmetric supercapacitor device comprising cobalt hydroxide and biomass-derived porous carbon.

Development in the field of alternative and renewable energy sources is becoming necessary considering the current energy demands of the growing technologies. The main challenge associated with the produced energy is to store it for future use, such that it can be used when needed. Supercapacitors are among the electrochemical energy storage systems that provides higher power density, faster charging-discharging, high specific capacitance ( ), and long cycling life.

New routes towards azomethine ylide generation from prolines to synthesize diverse -heterocycles: a DFT supported -selective mechanism.

Azomethine ylides are generated using either organocatalysts or metal catalysts a ballet of decarboxylative C-N coupling choreographed by prolines. These strategies enable diastereoselective [3 + 2] cycloaddition, C-C coupling, and ring annulation, providing sustainable routes. The synthesized pyrrolizines and other heterocycles have potential applications in the development of crucial biomolecules and pharmaceuticals.

Ceria-Graphene Oxide Nanocomposite for Electro-oxidation of Urea: An Experimental and Theoretical Investigation.

This study explores the potential of ceria-graphene oxide (CeO-GO) nanocomposites as efficient electrocatalysts for urea electro-oxidation (UOR). This work combines experimental and theoretical investigations and characterization techniques confirm the successful formation of the CeO embedded on graphene oxide sheets. UOR activity was found to be dependent on both OH and urea concentrations.

2-Pyridone-Directed Cu-Catalyzed General Method of C(sp)-H Activation for C-S, C-Se, and C-N Cross-Coupling: Easy Access to Aryl Thioethers, Selenide Ethers, and Sulfonamides and DFT Study.

We have demonstrated -substituted 2-pyridones as an ,-directing group for selective C(sp)-H-activated thiolation, selenylation, and sulfonamidation of ortho C-H bonds of benzamides. This method utilizes a cost-effective Cu(II)-salt catalyst instead of precious metal catalysts, achieving high yields, including gram-scale synthesis and excellent functional group tolerance. We applied this protocol to access 30 different compounds with high yields, demonstrating thiolation of fluorine-substituted benzamides as well.

Facile Synthesis of gCN-Exfoliated BiFeO Nanocomposite: A Versatile and Efficient S-Scheme Photocatalyst for the Degradation of Various Textile Dyes and Antibiotics in Water.

Water pollution engendered from textile dyes and antibiotics is a globally identified precarious concern that is causing dreadful risks to human health as well as aquatic lives. This predicament is escalating the quest to develop competent photocatalysts that can degrade these water pollutants under solar light irradiation. Herein, we report an efficient photocatalyst comprising a hierarchical structure by integrating the layered graphitic carbon nitride (gCN) with nanoflakes of exfoliated BiFeO.

Cu-Catalyzed cis-Selective Synthesis of Ketoepoxides from Phenacyl Bromides and Water.

A verity of α,β-ketoepoxides was synthesized using a Cu-catalyzed oxidative C-C/O-C coupled cyclization strategy with high yield and cis-selectivity. Water is used as the source of oxygen and phenacyl bromide as the carbon in the valuable epoxides. The self-coupling method was extended to cross-coupling between phenacyl bromides with benzyl bromides.

Bio-functionalized magnetic nanoparticles for cost-effective adsorption of U(vi): experimental and theoretical investigation.

U(vi) removal using cost-effective (production cost: $14.03 per kg), biocompatible, and superparamagnetic (CT) leaf extract-coated magnetite nanoparticles (CT@MNPs or CT@FeO nanoparticles) from water resources was studied. From pH-dependent experiments, the maximum adsorption efficiency was found to be at pH 8.

Designed and synthesizedANTPABA-PDI nanomaterial as an acceptor in inverted solar cell at ambient atmosphere.

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.

Exploration of Diverse Interactions of l-Methionine in Aqueous Ionic Liquid Solutions: Insights from Experimental and Theoretical Studies.

Here, we have investigated some physicochemical parameters to understand the molecular interactions by means of density (ρ) measurement, measurement of viscosity (η), refractive index( ) measurement, and conductance and surface tension measurements between two significant aqueous ionic liquid solutions: benzyl trimethyl ammonium chloride (BTMAC) and benzyl triethyl ammonium chloride (BTEAC) in an aqueous l-methionine (amino acid) solution. The apparent molar volume (Φ), coefficient of viscosity (), and molar refraction ( ) have been used to analyze the molecular interaction behavior associated in the solution at various concentrations and various temperatures. With the help of some important equations such as the Masson equation, the Jones-Doles equation, and the Lorentz-Lorenz equation, very significant parameters, namely, limiting apparent molar volumes (Φ , coefficient of viscosity (), and limiting molar refraction ( ), respectively, are obtained.

Comparative study of the efficiency of silicon carbide, boron nitride and carbon nanotube to deliver cancerous drug, azacitidine: A DFT study.

Herein we have made a comparative study of the efficiency of three different nanotubes viz. Carbon nanotube (CNT), boron nitride nanotube (BNNT) and silicon carbide nanotube (SiCNT) to deliver the cancerous drug, Azacitidine (AZD). The atomistic description of the encapsulation process of AZD in these nanotubes has been analyzed by evaluating parameters like adsorption energy, electrostatic potential map, reduced density gradient (RDG).

Assembled Bisphenol A with cyclic oligosaccharide as the controlled release complex to reduce risky effects.

Herein, in order to improve the bioavailability of a non-biodegradable pollutant, inclusion complexation procedures had been used to develop better formulations of this pollutant, Bisphenol A (BPA). In our research, an inclusion complex (IC) of β-cyclodextrin (β-CD) with BPA was formed to investigate the effect of β-CD on the water solubility, anti-oxidant, anti-bacterial activity, toxicity, and thermal stability of BPA. UV-Vis and other spectrometric methods such as NMR, FTIR, and XRD indicated the molecular mechanism of interactions between β-CD and BPA, which was further hypothesized using molecular modeling to confirm preliminary results.

Intrinsic Light-Activated Oxidase Mimicking Activity of Conductive Polyaniline Nanofibers: A Class of Metal-Free Nanozyme.

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.

Exploring inclusion complex of an anti-cancer drug (6-MP) with β-cyclodextrin and its binding with CT-DNA for innovative applications in anti-bacterial activity and photostability optimized by computational study.

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.

GA-AuNP@Tollens' complex as a highly sensitive plasmonic nanosensor for detection of formaldehyde and benzaldehyde in preserved food products.

Food preservatives nowadays are widely used chemicals throughout the food industries due to their commercial importance in increasing the shelf life of foods. But daily consumption of these preserved food products may be fatal to human health. Among different aldehydic compounds, formaldehyde and benzaldehyde are mainly used for preservation.

CoFeO Nanoparticles Grown within Porous AlO and Immobilized on Graphene Nanosheets: A Hierarchical Nanocomposite for Broadband Microwave Absorption.

Demands to develop efficient microwave-absorbing materials are increasing with the advancement of information technology and the exponential rise in the usage of electromagnetic devices. To reduce electromagnetic interference and to overcome the adverse effects caused by microwave exposure resulting from the excessive usage of electromagnetic devices, microwave absorbers are very necessary. In addition, radar-absorbing materials are essential for stealth technology in military applications.

Probing the Molecular Assembly of a Metabolizer Drug with β-Cyclodextrin and Its Binding with CT-DNA in Augmenting Antibacterial Activity and Photostability by Physicochemical and Computational Methodologies.

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 H NMR, and surface tension and conductivity measurements demonstrate that the inclusion complex was produced with 1:1 stoichiometry. The thermodynamic parameters based on density, viscosity, and refractive index measurements were used to determine the nature of the complex.

Solvent- and Substrate-Induced Chiroptical Inversion in Amphiphilic, Biocompatible Glycoconjugate Supramolecules: Shape-Persistent Gelation, Self-Healing, and Antibacterial Activity.

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.

Repurposing of anti-lung cancer drugs as multi-target inhibitors of SARS-CoV-2 proteins: An insight from molecular docking and MD-simulation study.

Herein we have selected seventeen anti-lung cancer drugs to screen against Mpro, PLpro and spike glycoproteins of SARS-CoV-2to ascertain the potential therapeutic agent against COVID-19. ADMET profiling were employed to evaluate their pharmacokinetic properties. Molecular docking studies revealed that Capmatinib (CAP) showed highest binding affinity against the selected proteins of SARS-CoV-2.