Discovery of novel fatty acid amide hydrolase (FAAH) inhibitors as anti-alzheimer agents via in-silico-based drug design, virtual screening, molecular docking, molecular dynamics simulation, DFT, and non-clinical studies.

Aim: To identify some novel fatty acid hydrolase (FAAH) inhibitors that may contribute to the treatment of Alzheimer's disease (AD).

Methods: In-silico pharmacophore modelling including ligand-based pharmacophore modelling, virtual screening, molecular docking, molecular dynamics modelling, density functional theory and in-silico pharmacokinetics and toxicological studies were employed for the retrieving of novel FAAH inhibitors. Further, these compounds were evaluated for FAAH inhibitory activity using an in vitro enzymatic assay, and later, an in vivo streptozotocin (STZ)-induced AD model was examined in mice.

A superoleophilic free-standing three-dimensional covalent organic framework membrane for water-oil flush demulsification.

A superoleophilic free-standing three-dimensional covalent organic framework membrane (TAM-DNDC 3D-COFM) with hydroxyl functionalized naphthalene is fabricated interfacially. The enhanced oil-wettability and anti-fouling properties of the 3D-COFM exhibited gravity-based efficient demulsification flux at a four-order magnitude compared to the phenyl cored-congener. The continuous demulsification efficiency (76 400 L m) will inspire large-scale applications.

Non-convergence of the blinking timescale of twelve-faceted perovskite nanocrystals observed through an advanced fluorescence correlation spectroscopy study.

Single-particle photoluminescence measurements have been extensively utilized to investigate the charge carrier dynamics in quantum dots (QDs). Among these techniques, single dot blinking studies are effective for probing relatively slower processes with timescales >10 ms, whereas fluorescence correlation spectroscopy (FCS) studies are suited for recording faster processes with timescales typically <1 ms. In this study, we utilized scanning FCS (sFCS) to bridge the ms gap, thereby enabling the tracking of carrier dynamics across an extended temporal window ranging from μs to subsecond.

Time-resolved transient optical and electron paramagnetic resonance spectroscopic studies of electron donor-acceptor thermally activated delayed fluorescence emitters based on naphthalimide-phenothiazine dyads.

The photophysics of naphthalimide (NI)-phenothiazine (PTZ) dyads were investigated as electron donor-acceptor (D-A) thermally activated delayed fluorescence (TADF) emitters. Femtosecond transient absorption (fs-TA) spectra show that the photophysical processes in non-polar solvents are in singlet localized state (LE, = 0.8 ps) → Franck-Condon singlet charge separation state (CS, = 7.

Biotin functionalization of 8-hydroxyquinoline anticancer organometallics: low toxicity but potent activity.

[M(arene)(HQ)Cl] complexes (M = Ru/Os/Rh/Ir; HQ = 8-hydroxyquinoline) have shown promise as anticancer agents. To assess the effect of conjugating biotin (vitamin B7) to such compounds and improve their tumor-targeting ability through interaction with the sodium-dependent multivitamin transporter (SMVT), the chlorido co-ligand was exchanged with biotinylated 6-aminoindazole. The complexes were characterized by NMR spectroscopy and mass spectrometry, and purity was determined by elemental analysis.

MIBiG 4.0: advancing biosynthetic gene cluster curation through global collaboration.

Specialized or secondary metabolites are small molecules of biological origin, often showing potent biological activities with applications in agriculture, engineering and medicine. Usually, the biosynthesis of these natural products is governed by sets of co-regulated and physically clustered genes known as biosynthetic gene clusters (BGCs). To share information about BGCs in a standardized and machine-readable way, the Minimum Information about a Biosynthetic Gene cluster (MIBiG) data standard and repository was initiated in 2015.

Spectroscopic Investigation of Hydrogels Formed from Phenylalanine.

Supramolecular hydrogels assembled from amino acids, particularly offer promising prospects as biomimetic three-dimensional extracellular matrices. Phenylalanine, an aromatic amino acid, can self-assemble via hydrophobic interactions, notably through 𝜋 - 𝜋 stacking between phenyl rings. Although the self-assembly processes have been studied, the gelation mechanism of phenylalanine as an individual amino acid has received limited attention in the literature.

N-heterocyclic nitrenium-catalyzed photosynthesis of 3,3-disubstituted oxindoles from α-chloroanilides.

The radical cascade reaction of α-halogenated anilides represents an efficient approach for synthesizing 3,3-oxindoles. However, most methods have focused on α-bromoanilides, with limited utilization of the more stable and readily available α-chloroanilides. In addition, the transition-metal-free preparation of 3,3-oxindoles has been far less explored.

Acceleration of Reaction Space Projector Analysis Using Combinatorial Optimization: Application to Organic Chemical Reactions.

In recent years, automated reaction path search methods have established the concept of a reaction route network. The Reaction Space Projector (ReSPer) visualizes the potential energy hypersurface into a lower-dimensional subspace using principal coordinates. The main time-consuming process in ReSPer is calculating the structural distance matrix, making it impractical for complex organic reaction route networks.

Sulfonic Acid-Functionalized Solid Polymer Catalyst from Crude Cashew Nut Shell Liquid: Synthesis of Tetra(indolyl)methanes and Bis(indolyl)methanes from Xylochemicals.

Xylochemistry presents a sustainable solution to the depletion of petroleum resources, contributing to the success of the circulatory economy. The development of reusable carbonaceous materials as heterogeneous acid catalysts has garnered significant attention in both research community and industry. Catalysis research has an intrinsic connection with low-cost synthetic routes, sustainable raw materials, and chemical and thermal stability.

Electrospun Nanofiber Supported Nano/Mesoscale Covalent Organic Frameworks Boost Iodine Sorption.

Covalent Organic Frameworks (COFs) are benchmark materials for iodine sorption, but their use has largely been confined to crystalline bulk forms. In this state, COFs face diffusion limitations leading to slow sorption kinetics. To address this, a series of [2 + 3] imine-linked COFs with varying particle sizes and morphologies (mesospheres, nanoflowers, and bulk) is synthesized.

Inter-regional characterisation of New Zealand pinot noir wines: Correlation between wine colour, monomeric and polymeric phenolics, tannin composition, antioxidant capacity, and sensory attributes.

A total of 116 New Zealand Pinot Noir wines from Central Otago (CO), Marlborough (MLB), and Martinborough (MTB) were analysed for colour, monomeric and total phenolics, antioxidant capacity, and tannins using colourimetric and HPLC methods. Correlations among chemical compositions and analytical techniques were examined. Additionally, a sensory study assessed wine colour and five mouthfeel attributes.

Controlled Chemical Vapor Deposition and Modification of Carbon Layers inside Quartz Nanopipettes.

Carbon nanopipettes (CNPs) have attracted much attention in nanoscale electrochemical applications recently, while the carbon structure and surface oxygen-containing groups limit its applications. Herein, we grow the carbon nanotubes (CNTs) inside the quartz nanopipet via the chemical vapor deposition method, and the fabricated carbon nanotube nanopipettes (CNT-NPs) exhibit better electrochemical responses toward biomolecules such as glutathione and ascorbic acid, compared to the conventional CNPs. In addition, the carbon nanopipette can also be easily doped by a chemical reaction with urea, to display positive surface charges and high electrochemical activity for HO oxidation/reduction.

Investigating the Bromoform Membrane Interactions Using Atomistic Simulations and Machine Learning: Implications for Climate Change Mitigation.

Methane emissions from livestock contribute to global warming. Seaweeds used as food additive offer a promising emission mitigation strategy because seaweeds are enriched in bromoform─a methanogenesis inhibitor. Therefore, understanding bromoform storage and production in seaweeds and particularly in a cell-like environment is crucial.

Balancing Activity and Selectivity in Two-Electron Oxygen Reduction through First Coordination Shell Engineering in Cobalt Single Atom Catalysts.

The electrochemical two-electron oxygen reduction reaction (2e ORR) offers a potentially cost-effective and eco-friendly route for the production of hydrogen peroxide (HO). However, the competing 4e ORR that converts oxygen to water limits the selectivity towards hydrogen peroxide. Accordingly, achieving highly selective HO production under low voltage conditions remains challenging.

Chemical Oxidation Induced Aromaticity Switching of -Ethylene Bridged [38] Octaphyrin (1.2.1.0.1.2.1.0) with NIR Absorption.

We report the syntheses, spectroscopic analyses, and solid-state structural evidence of a quasi-planar aromatic [38] -ethylene bridged octaphyrin (1.2.1.

Tailoring catalysis at the atomic level: trends and breakthroughs in single atom catalysts for organic transformation reactions.

The utilization of precise materials in heterogeneous catalysis will provide various new possibilities for developing superior catalysts to tackle worldwide energy and environmental issues. In recent years, single atom catalysts (SACs) with excellent atom utilization and isolated active sites have progressed dramatically as a thriving sector of catalysis research. Additionally, SACs bridge the gap between homogeneous and heterogeneous catalysts and overcome the limitations of both categories.

Stacking interactions in stabilizing supramolecular assembly of M[9C]M complexes: dynamic stability with remarkable nonlinear optical features.

Continual attempts have been made to discover excellent nonlinear optical (NLO) materials. Here, we investigate the role of stacking interactions and van der Waals forces in the designed parallel stacked complexes M[9C]M (where M = Li, Na, K, Be, Mg, and Ca) using various quantum chemical and molecular dynamics methods. The thermodynamic stability of the present complexes is also revealed by the computed interaction energy, enthalpy of formation, and Gibbs free energy of formation (Δ).

Hydride-Induced Reconstruction of Pd Electrode Surfaces: A Combined Computational and Experimental Study.

Designing electrocatalysts with optimal activity and selectivity relies on a thorough understanding of the surface structure under reaction conditions. In this study, experimental and computational approaches are combined to elucidate reconstruction processes on low-index Pd surfaces during H-insertion following proton electroreduction. While electrochemical scanning tunneling microscopy clearly reveals pronounced surface roughening and morphological changes on Pd(111), Pd(110), and Pd(100) surfaces during cyclic voltammetry, a complementary analysis using inductively coupled plasma mass spectrometry excludes Pd dissolution as the primary cause of the observed restructuring.

Electrochemical determination of ascorbic acid using sensitive and disposable methylene blue modified pencil graphite electrode.

In the present work, a convenient, efficient and disposable electrochemical sensor has been developed by electropolymerizing methylene blue (PMB) on the surface of a pencil graphite electrode (PGE), which facilitates the electrochemical analysis of an antioxidant l-Ascorbic Acid (AA). The structural characteristics of both the methylene blue modified pencil graphite electrode (PMB/PGE) and the bare pencil graphite electrode (BPGE) have been examined using scanning electron microscopy (SEM) in conjunction with energy-dispersive X-ray analysis (EDX). Additionally, the charge transfer behavior has been evaluated using the electron impedance spectroscopy (EIS).

Unveiling emissive H-aggregates of benzocoronenediimide, their photophysics and ultrafast exciton dynamics.

H- and J-aggregates of many molecules can be considered ordered mesoscopic structures that behave like a single entity. This is due to coherent electronic coupling between electronic excitations of aggregated molecules, resulting in distinct electronic properties compared to the monomer. H-aggregates are generally non-emissive and, due to this property, they are considered unfit for optoelectronics applications, but they have found applications in organic light-emitting transistors.