Synthesis, spectroscopic, computational, molecular docking, antidiabetic(in vitro & in vivo) DNA and BSA interaction studies of ruthenium(II) carboxylate complexes.

The ruthenium compounds have been known to have the wide range of potential applications as anticancer, antibacterial and anti-diabetic etc. The ligand substitutions play a vital role in enhancing the pharmacological and biological activities. In the present study, three ruthenium-metal based complexes, designated as (I-III), were synthesized and characterized employing element analysis, FTIR and HNMR.

Property Tuning in N-Methylpyrrole Azo-Photoswitches via Modification of the Peripheral Substituents.

Differently substituted pyrrole-azo‑benzene molecular photoswitches were prepared in a straightforward synthetic way. Their fundamental properties were investigated by XRD analysis, differential scanning calorimetry, thermogravimetric analysis, cyclic voltammetry, UV‑Vis absorption spectroscopy, Hyper-Rayleigh Scattering, and NMR spectroscopy; the experimental results were further corroborated by DFT calculations. Thermal robustness, the HOMO/LUMO levels, and the absorption properties were altered mostly by substituting the N‑methylpyrrole moiety and further fine-tuned by modifying the benzene substituents.

STOUT V2.0: SMILES to IUPAC name conversion using transformer models.

Naming chemical compounds systematically is a complex task governed by a set of rules established by the International Union of Pure and Applied Chemistry (IUPAC). These rules are universal and widely accepted by chemists worldwide, but their complexity makes it challenging for individuals to consistently apply them accurately. A translation method can be employed to address this challenge.

Integrating electrospun aligned fiber scaffolds with bovine serum albumin-basic fibroblast growth factor nanoparticles to promote tendon regeneration.

Background: Electrospun nanofiber scaffolds have been widely used in tissue engineering because they can mimic extracellular matrix-like structures and offer advantages including high porosity, large specific surface area, and customizable structure. In this study, we prepared scaffolds composed of aligned and random electrospun polycaprolactone (PCL) nanofibers capable of delivering basic fibroblast growth factor (bFGF) in a sustained manner for repairing damaged tendons.

Results: Aligned and random PCL fiber scaffolds containing bFGF-loaded bovine serum albumin (BSA) nanoparticles (BSA-bFGF NPs, diameter 146 ± 32 nm) were fabricated, respectively.

Pore-Controllable Synthesis of Phthalic Acid-Derived Hierarchical Activated Carbon for Dilute CO Capture.

Carbon capture and storage (CCS) from dilute sources is an important strategy for stabilizing the concentration of atmospheric carbon dioxide and global temperature. However, the adsorption process is extremely challenging due to the sluggish diffusion rate of dilute CO. Herein, -phthalic acid (PTA)-derived hierarchical porous activated carbon (PTA-C) with abundant micro- and mesopores was successfully prepared for dilute CO (2 vol %) capture at ambient conditions.

Frustrated Magnetism and Spin Anisotropy in a Buckled Square Net YbTaO.

The interplay between quantum effects from magnetic frustration, low-dimensionality, spin-orbit coupling, and crystal electric field in rare-earth materials leads to nontrivial ground states with unusual magnetic excitations. Here, we investigate YbTaO, which hosts a buckled square net of Yb ions with = 1/2 moments. The observed Curie-Weiss temperature is about -1 K, implying an antiferromagnetic coupling between the Yb moments.

Core-Shell Magnetic Particles: Tailored Synthesis and Applications.

Core-shell magnetic particles consisting of magnetic core and functional shells have aroused widespread attention in multidisciplinary fields spanning chemistry, materials science, physics, biomedicine, and bioengineering due to their distinctive magnetic properties, tunable interface features, and elaborately designed compositions. In recent decades, various surface engineering strategies have been developed to endow them desired properties (e.g.

Modulation of the Magnetic Anisotropy via the Ligand Field in Sandwiched Erbium Complexes.

Among lanthanide-based single-molecule magnets (SMMs), erbium(III) is a Kramers ion, apart from dysprosium(III), which provides magnetic bistability in the presence of a suitable coordination environment. However, Er-based SMMs exhibit significantly less magnetic anisotropy than Dy because their prolate electronic density necessitates equatorially correlated ligands to minimize the charge contact with the Er atom. Here, in this work, we have computationally investigated the heteroleptic organometallic complexes with an Er(III) atom sandwiched between two distinct cyclic rings (five- and eight-membered) with the aim of tuning the magnetic anisotropy via exploiting the ligand field.

Impact of Manganese Carbonate Precipitation on Uranium(VI) Fate in Conditions Relevant to Carbonate-Buffered Aquifers.

Widespread geogenic uranium (U) contamination of Indian groundwaters is of serious concern; yet little is known of the dominant forms and release mechanisms of U in these aquifers. Interestingly, manganese (Mn)-rich aquifers, highly buffered by dissolved inorganic carbon (DIC) and saturated with rhodochrosite [MnCO], have shown low U ( View Article and Find Full Text PDF

The Langmuir Monolayer as a Model Membrane System for Studying the Interactions of Poly(Butyl Cyanoacrylate) Nanoparticles with Phospholipids at the Air/Water Interface.

Poly(butyl cyanoacrylate) (PBCA) nanoparticles have numerous applications, including drug and gene delivery, molecular imaging, and cancer therapy. To uncover the molecular mechanisms underlying their interactions with cell membranes, we utilized a Langmuir monolayer as a model membrane system. This approach enabled us to investigate the processes of penetration and reorganization of PBCA nanoparticles when deposited in a phospholipid monolayer subphase.

Designing and Optimizing Electrode Materials for Energy Harvesting in CAPMIX Cells.

The growing demand for clean, decentralized energy has increased interest in blue energy, which generates power from water with different salt concentrations. Despite its potential as a renewable, low-cost energy source, optimizing electrode materials remains a challenge. This work presents a nanomaterial developed via microwave-assisted sol-gel methodology for blue energy applications, where ion diffusion and charge storage are critical.

Platinum Compound on Gold-Magnesia Hybrid Structure: A Theoretical Investigation on Adsorption, Hydrolysis, and Interaction with DNA Purine Bases.

Cisplatin-based platinum compounds are important clinical chemotherapeutic agents that participate in most tumor chemotherapy regimens. Through density-functional theory calculations, the formation and stability of the inorganic oxide carrier, the mechanisms of the hydrolysis reaction of the activated platinum compound, and its binding mechanism with DNA bases can be studied. The higher the oxidation state of Pt (II to IV), the more electrons transfer from the magnesia-gold composite material to the platinum compound.

Structural and Functional Integration of Tissue-Nonspecific Alkaline Phosphatase Within the Alkaline Phosphatase Superfamily: Evolutionary Insights and Functional Implications.

Phosphatases are enzymes that catalyze the hydrolysis of phosphate esters. They play critical roles in diverse biological processes such as extracellular nucleotide homeostasis, transport of molecules across membranes, intracellular signaling pathways, or vertebrate mineralization. Among them, tissue-nonspecific alkaline phosphatase (TNAP) is today increasingly studied, due to its ubiquitous expression and its ability to dephosphorylate a very broad range of substrates and participate in several different biological functions.

Novel Flavin Mononucleotide-Functionalized Cerium Fluoride Nanoparticles for Selective Enhanced X-Ray-Induced Photodynamic Therapy.

X-ray-induced photodynamic therapy (X-PDT) represents a promising new method of cancer treatment. A novel type of nanoscintillator based on cerium fluoride (CeF) nanoparticles (NPs) modified with flavin mononucleotide (FMN) has been proposed. A method for synthesizing CeF-FMN NPs has been developed, enabling the production of colloidal, spherical NPs with an approximate diameter of 100 nm, low polydispersity, and a high fluorescence quantum yield of 0.

L-Cysteine/Silver Nitrate/Iodate Anions System: Peculiarities of Supramolecular Gel Formation with and Without Visible-Light Exposure.

In this study, novel anion photo-responsive supramolecular hydrogels based on cysteine-silver sol (CSS) and iodate anions (IO) were prepared. The peculiarities of the self-assembly process of gel formation in the dark and under visible-light exposure were studied using a complex of modern physico-chemical methods of analysis, including viscosimetry, UV spectroscopy, dynamic light scattering, electrophoretic light scattering, scanning electron microscopy, energy-dispersive X-ray spectroscopy, and X-ray photoelectron spectroscopy. In the dark phase, the formation of weak snot-like gels takes place in a quite narrow IO ion concentration range.

The Use of AgNP-Containing Nanocomposites Based on Galactomannan and κ-Carrageenan for the Creation of Hydrogels with Antiradical Activity.

Series of composites containing 2.5-17.0% Ag and consisting of spherical silver nanoparticles with sizes ranging from 5.

Conjugated Naphthalenediimide-Pyridinium Salts in Donor-Acceptor Hybrid Materials for Enhanced Photochromic Properties.

As an emerging class of hybrid materials, donor-acceptor (D-A) hybrid crystals with photoactive organic and inorganic components have gradually become an ideal platform for photochromic materials. Wherein the most available organic components are electron-poor naphthalenediimide, pyridinium, and triazine derivatives, inorganic units are electron-rich polyoxometalates and metal halides. Herein, we introduced pyridinium moieties into the naphthalenediimide core by conjugated bonds so as to increase the electron deficiency of organic species for enhanced photochromic properties.

Biomimetic [MFeS] Cubanes (M = V/Mo) as Catalysts for a Fischer-Tropsch-like Hydrocarbon Synthesis─A Computational Study.

Nitrogenase is the enzyme primarily responsible for reducing atmospheric nitrogen to ammonia. There are three general forms of nitrogenase based on the metal ion present in the cofactor binding site, namely, molybdenum-dependent nitrogenases with the iron-molybdenum cofactor (FeMoco), the vanadium-dependent nitrogenases with FeVco, and the iron-only nitrogenases. It has been shown that the vanadium-dependent nitrogenases tend to have a lesser efficacy in reducing dinitrogen but a higher efficacy in binding and reducing carbon monoxide.

Enhanced Photothermal/Immunotherapy under NIR Irradiation Based on Hollow Mesoporous Responsive Nanomotor.

In this research, a hollow mesoporous responsive nanomotor was proposed for enhanced photothermal/immunotherapy under near infrared (NIR) irradiation. HA-HMCuS/AS as the nanomotor composed of hollow mesoporous copper sulfide (HMCuS) loaded with artesunate (AS) and hyaluronic acid (HA) was utilized to induce the polarization of tumor-associated macrophages. At the beginning, ResNet18 deep learning model was utilized to predict the Brunauer-Emmett-Teller (BET) surface area of HMCuS based on the morphology data set which was obtained from our conventional research.

[Effect of enhanced silicate minerals weathering on carbon sequestration by plant-soil systems in rice fields].

Successive crop harvest results in soil silicon (Si) loss, which constantly reduces soil available Si. Agricultural measures that can increase the availability of soil Si are in urgent need in agroecosystems. Enhanced weathering of silicate minerals can effectively replenish soil Si, which will promote plant uptake of Si, formation of plant phytolith occluded carbon (PhytOC), and the sequestration of atmospheric CO.

Dysfunctional copper homeostasis in affects genomic and neuronal stability.

While copper (Cu) is an essential trace element for biological systems due to its redox properties, excess levels may lead to adverse effects partly due to overproduction of reactive species. Thus, a tightly regulated Cu homeostasis is crucial for health. Cu dyshomeostasis and elevated labile Cu levels are associated with oxidative stress and neurodegenerative disorders, but the underlying mechanisms have yet to be fully characterized.

Tin contamination in sediments of Lake Zurich: source, spread, history and risk assessment.

Unlabelled: Industrial activities of a silk dyeing factory in Thalwil, on the shore of Lake Zurich, Switzerland, caused extreme Sn contamination of lake sediments. In this study, we determine the contamination source, spread, and age using a multiproxy approach. We used X-ray fluorescence spectroscopy (XRF) core scanning and further geochemical analyses to assess the contamination spreading and thickness in the sedimentary column.

Thermodynamic Description of Oxotransfer Processes Involving Molybdenum and Tungsten Enzyme Models: DFT Calculations and Calorimetry.

The enthalpy of the oxotransfer reaction of [BuN][WO(mnt)] (where mnt is maleonitriledithiolate) with PPh in an inert atmosphere in an acetonitrile solution was determined by calorimetry. The obtained enthalpy value (-93 ± 5) kJ mol differs from the enthalpy value of the reaction carried out by us earlier under aerobic conditions by (16 ± 9) kJ mol. The obtained results indicate the participation of atmospheric oxygen in the catalytic process.

Effect of the Appended Morpholinyl Group on Photophysical Behavior of Mono- and Bis-cyclometalated Terpyridine Iridium(III) Chromophores.

This paper provides extensive studies of [IrCl(Ph-py)(morph-CH-terpy-κN)]PF (), [Ir(Ph-py)(morph-CH-terpy-κN)]PF (), [IrCl(Ph-py)(Ph-terpy-κN)]PF (), and [Ir(Ph-py)(Ph-terpy-κN)]PF () designed to demonstrate the possibility of controlling the photophysical properties of mono- and bis-cyclometalated complexes [IrCl(Ph-py)(R-CH-terpy-κN)]PF and [Ir(Ph-py)(R-CH-terpy-κN)]PF through a remote electron-donating substituent introduced into the 4'-position of 2,2':6',2″-terpyridine (terpy) via the phenyl linker. The attachment of the morpholinyl (morph) group was evidenced to induce dramatic changes in the emission characteristics of the monocyclometalated Ir(III) systems with coordinated R-CH-terpy ligand (κN). In solution, the obtained complex [IrCl(Ph-py)(morph-CH-terpy-κN)]PF was found to be a rare example of dual-emissive Ir(III) systems.