Mixed-Bridging 2D Luminescent Coordination Polymer: Structure, Selective Sensing of Pollutants in Water, and Fabrication of Photoresponsive Electronic Device.

Pyrazine (tppz) and 5-sulfosalicylic acid (HSSA) mixed-bridging Cd(II)-CP, {[Cd(HSSA)(tppz)]} (), is highly luminescent, and the emission has been quenched selectively by Al in the presence of other cations, with a limit of detection (LOD) of 43.9 nM (1.18 ppb).

Exploring structural, magnetic, and catalytic diversity in tetranuclear {CuO} cubane cores and a dinuclear complex derived from closely related ligand systems.

The coordination compounds featuring a {CuO} core, typically bridged by hydroxo or alkoxo groups, are particularly intriguing due to their notable magnetic properties and catalytic activity. In this study, we explored the synthesis and characterization of four new Schiff base ligands and their subsequent complexation with Cu salts, which resulted in the formation of three tetranuclear complexes: [Cu(L)]·2HO (1), [Cu(L)(HL)](Cl)(NO)·5HO (2), and [Cu(L)] (3), as well as one dinuclear complex: [Cu(L)] (4). These tetranuclear complexes all feature a {CuO} core, but with differing coordination environments around the Cu centers.

TransConv: convolution-infused transformer for protein secondary structure prediction.

Context: Protein secondary structure prediction is essential for understanding protein function and characteristics and can also facilitate drug discovery. Traditional methods for experimentally determining protein structures are both time-consuming and costly. Computational biology offers a viable alternative by predicting protein structures from their sequences.

Supramolecular Dimeric Mn Complexes: Synthesis, Structure, Magnetic Properties, and Catalytic Oxidation Studies.

In this study, a tetradentate Schiff-base ligand (HL), synthesized by the condensation of ethylenediamine with 2-hydroxy-3-methoxy-5-methylbenzaldehyde, was reacted with either manganese salts or manganese salts in the presence of various pseudohalides in methanol. This reaction resulted in the formation of five mononuclear Mn complexes: [Mn(L)(HO)](NO)·1/2HO·1/2CHOH (), [Mn(L)(HO)](ClO)·HO (), [Mn(L)(N)(HO)]·1/3HO (), [Mn(L)(NCS)(HO)] (), and [Mn(L)(HO)](dca) () (where dca is dicyanamide ion). X-ray crystallography revealed that the Mn centers adopt a hexa-coordinate pseudo-octahedral geometry, where the equatorial plane is constructed with phenoxo oxygen and imine nitrogen atoms from the Schiff base ligand, while the axial positions are occupied by water molecules or a combination of water and pseudohalides.

Active Learning with Particle Swarm Optimization for Enhanced Skin Cancer Classification Utilizing Deep CNN Models.

Skin cancer is a critical global health issue, with millions of non-melanoma and melanoma cases diagnosed annually. Early detection is essential to improving patient outcomes, yet traditional deep learning models for skin cancer classification are often limited by the need for large, annotated datasets and extensive computational resources. The aim of this study is to address these limitations by proposing an efficient skin cancer classification framework that integrates active learning (AL) with particle swarm optimization (PSO).

Designing Nano-Hemin for Ferroptosis-Mediated Cell Death via Enzymatic Hemin Digestion.

Hemin is a protoporphyrin complex of ferric ion which catalyzes HO degradation and produces reactive oxygen species (ROS). This ROS generation property induces oxidative stress to hemin-exposed cells that can lead to various situations such as intracellular Fenton reaction, ferroptosis, or autophagy. Therapeutic performance of hemin is hindered due to low bioavailability of the active monomeric form with an intact ROS generation property.

Corrolato(oxo)antimony(V) Dimer with Hydrogen-Bond Donor Groups in Secondary Coordination Sphere as a Catalyst for Hydrogen Evolution Reaction.

The focus is on developing alternative molecular catalysts using main-group elements and implementing strategic improvements for sustainable hydrogen production. For this purpose, a FB corrole with a (2-(2-((4-methylphenyl)sulfonamido)ethoxy)phenyl) group inserted into the position (C-10) of the corrole, along with its high-valent (corrolato)(oxo)antimony(V) dimer, was synthesized. In the crystal structure analysis of the FB corrole and the (corrolato)(oxo)antimony(V) dimer complex, it was noted that the sulfonamido group in the ligand periphery sits atop the corrole ring.

Designed Nanodrugs for Ultrasonic Removal of Toxic Polyglutamine Aggregates from Neuron Cells.

Clearing of toxic polyglutamine aggregates from neuronal cells is crucial for ameliorating Huntington's disease. However, such clearance is challenging, requiring the targeting of affected neuron cells in the brain, followed by the removal of polyglutamine from cells. Here we report a designed nanodrug that can be used for the ultrasound-based removal of toxic polyglutamine aggregates from neuron cells.

Improving oral absorption of a rapidly crystallizing parent drug using prodrug strategy: Comparison of phosphate versus glycine based prodrugs.

With an increasing number of Biopharmaceutical Classification System (BCS) II/IV pipeline compounds, solubilizing and supersaturating formulation strategies are becoming prevalent. Beyond formulation and solid form strategies, prodrugs are also employed to overcome solubility-limited absorption of poorly water-soluble compounds. Prodrugs can potentially yield supersaturated systems upon conversion to the parent drug intraluminally and thus enhance absorption.

Discovery of Potent Azetidine-Benzoxazole MerTK Inhibitors with Target Engagement.

Inhibition of the receptor tyrosine kinase MerTK by small molecules has the potential to augment the immune response to tumors. Potent, selective inhibitors with high levels of target engagement are needed to fully evaluate the potential use of MerTK inhibitors as cancer therapeutics. We report the discovery and optimization of a series of pyrazinamide-based type 1.

Cu(II) Coordination Polymers for the Selective Oxidation of Biomass-Derived Veratryl Alcohol in Green Solvents: A Sustainable Catalytic Approach.

Four air-stable one-dimensional copper(II) coordination polymers (-) with azide linkers were synthesized using tridentate NNS and NNN ligands. Single-crystal X-ray diffraction (XRD) analysis confirmed the molecular structures of , , and . In the presence of TEMPO, all four coordination polymers demonstrated effective catalytic activity for the selective aerobic oxidation of veratryl alcohol, a biomass model compound, under base-free conditions.

Prenatal Exposure to Azadiradione Leads to Developmental Disabilities.

Azadiradione is a brain-permeable phytochemical present in the seed of an Indian medicinal plant, Azadirachta Indica, well known as neem. Recently, this small bioactive molecule has been revealed to induce the expression of Ube3a, a ubiquitin ligase whose loss and gain of function are associated with two diverse neurodevelopmental disorders. Here, we report that in utero exposure to azadiradione in mice results in severe developmental disabilities.

Copper-catalyzed C(sp)-H alkylation of fluorene with primary and secondary alcohols using a borrowing hydrogen method.

Despite the limited success of copper-catalyzed alkylations, (NNS)CuCl proved to be an effective catalyst for the sp C-H alkylation of fluorene with alcohols. Various primary alcohols and challenging secondary alcohols were successfully used. The practical applicability of the method was effectively tested with several post-functionalization reactions.

The effect of co-ligands on the performance of single-molecule magnet behaviours in a family of linear trinuclear Zn-Dy-Zn complexes with a compartmental Schiff base.

We present herein magneto-structural studies of three heterometallic ZnDy complexes: [ZnDy(L)Cl(HO)](ClO)·4HO (1), [ZnDy(L)Br(HO)](ClO)·4HO (2) and [ZnDy(L)(OAc)I(HO)]I·4HO (3), utilizing a new Schiff base ligand, ,-bis(3-methoxy-5-methylsalicylidene)-1,2-diaminocyclohexane (HL). Complexes 1 and 2 exhibit remarkable magnetic relaxation behaviour with relatively high energy barriers in zero field (: 244 K for 1 and 211 K for 2) and notable hysteresis temperatures, despite the low local geometric symmetry around the central Dy ions. The SMM performance of these complexes is further enhanced under an applied magnetic field, with increasing to 309 K for 1 and 269 K for 2, positioning them as elite members within the Zn-Dy SMM family.

Mining Medicinally Relevant Bioreduction Substrates Inspired by Ligand-Based Drug Design.

Exploring the scope of biocatalytic transformations in the absence of enzyme structures without extensive experimentation is a challenging task. To expand the limited substrate capacity of carrot-mediated bioreduction and hunt for new medicinally relevant ketones with minimum cost of labor and time, we deployed a practical method inspired by ligand-based drug design. Through analyzing collected literature data and building pharmacophore and reactivity prediction models, we screened a self-built virtual library of >8000 ketones bearing the most frequently used -heterocycles and functional groups in drug discovery.

Iron- and base-catalyzed (α)-alkylation and one-pot sequential alkylation-hydroxylation of oxindoles with secondary alcohols.

The utilization of economical and environmentally benign transition metals in crucial catalytic processes is pivotal for sustainable advancement in synthetic organic chemistry. Iron, as the most abundant transition metal in the Earth's crust, has gained significant attention for this purpose. A combination of FeCl (5 mol%) in the presence of phenanthroline (10 mol%) and NaOBu (1.

Using eugenol scaffold to explore the explosive sensing properties of Cd(II)-based coordination polymers: experimental studies and real sample analysis.

Eugenol, the major constituent of clove oil, has been explored as an essential natural ingredient for ages owing to its versatile pharmacological properties. However, to date, the coordination chemistry of eugenol derivatives has not been much explored. In the present work, an eugenol-based Schiff base ligand (HL) was synthesized and structurally confirmed through ESI-MS, NMR, and FT-IR spectroscopy studies.

Chemical fixation of atmospheric CO in tricopper(II)-carbonato complexes with tetradentate N-donor ligands: reactive intermediates, probable mechanisms, and catalytic and magneto-structural studies.

In the present era, the fixation of atmospheric CO is of significant importance and plays a crucial role in maintaining the balance of carbon and energy flow within ecosystems. Generally, CO fixation is carried out by autotrophic organisms; however, the scientific community has paid substantial attention to execute this process in laboratory. In this report, we synthesized two carbonato-bridged trinuclear copper(II) complexes, [Cu(L1)(μ-CO)](ClO) (1) and [Cu(L2)(μ-CO)](ClO) (2) atmospheric fixation of CO starting with Cu(ClO)·6HO and easily accessible pyridine/pyrazine-based N donor Schiff base ligands L1 and L2, respectively.

Direct Membrane Penetration and Cytosolic Delivery of Nanoparticles via Electrostatically Bound Amphiphiles.

Nanoparticles usually enter cells through energy-dependent endocytosis that involves their cytosolic entry via biomembrane-coated endosomes. In contrast, direct translocation of nanoparticles with straight access to cytosol/subcellular components without any membrane coating is limited to very selective conditions/approaches. Here we show that nanoparticles can switch from energy-dependent endocytosis to energy-independent direct membrane penetration once an amphiphile is electrostatically bound to their surface.

Ultrasound-Responsive Nanodroplet-Based Targeted Therapy via Conversion to Microbubbles.

Ultrasound-based therapy is appealing as it can be used via a wireless approach at remote parts of the body including the brain. Microbubbles are commonly used in such therapy due to their highly sound-responsive property. However, the larger size of microbubbles limits selective targeting /.

Arginine Surface Density of Nanoparticles Controls Nonendocytic Cell Uptake and Autophagy Induction.

Nonendocytic cell uptake of nanomaterials is challenging, which requires specific surface chemistry and smaller particle size. Earlier works have shown that an arginine-terminated nanoparticle of <10-20 nm size shows nonendocytic uptake via direct membrane penetration. However, the roles of surface arginine density and the arginine-arginine distance at the nanoparticle surface in controlling such nonendocytic uptake mechanism is not yet explored.

Electrocatalytic Water Oxidation by Mononuclear Copper Complexes of Bis-amide Ligands with N4 Donor: Experimental and Theoretical Investigation.

The present work describes electrocatalytic water oxidation of three monomeric copper complexes [Cu(L1)] (), [Cu(L2)(HO)] (), and [Cu(L3)] () with bis-amide tetradentate ligands: L1 = ,'-(1,2-phenylene)dipicolinamide, L2 = ,'-(4,5-dimethyl-1,2-phenylene)bis(pyrazine-2-carboxamide), L3 = ,'-(1,2-phenylene)bis(pyrazine-2-carboxamide), for the production of molecular oxygen by the oxidation of water at pH 13.0. Ligands and all complexes have been synthesized and characterized by single crystal XRD, analytical, and spectroscopic techniques.