A fast and reliable synthesis of pyrazole-substituted iodolium triflates is described. Their versatile application as useful synthetic intermediates for straight-forward modifications of pharmaceuticals is demonstrated using Celecoxib as model substrate. Finally, their application as potent halogen-bond donors in a Ritter-type reaction is shown.

To engineer tunable thin film materials, accurate measurement of their mechanical properties is crucial. However, characterizing the elastic modulus with current methods is particularly challenging for sub-micrometer thick films and hygroscopic materials because they are highly sensitive to environmental conditions and most methods require free-standing films which are difficult to prepare. In this

ABSTRACT A fundamental understanding of protein-protein and protein-lipid interactions under various conditions can reveal the energy pathways in photosynthetic bacterial membranes. In this study, we examine the role of key factors such as bilayer curvature, the concentration, helical separation and hydrophobic mismatch of proteins on their self-organization in bilayers. We also develop an understanding

In this study, the polycarbonate (PC) was blended with styrene-based thermoplastics, including acrylonitrile-butadiene-styrene (ABS), acrylonitrile-styrene-acrylate (ASA), or styrene-butadiene-styrene (SBS) with different mass ratios. Mechanical tests indicated that the appropriate blending could result in good compatibility, and specific improved mechanical strengths.

Triterpenoids possess valuable medicinal properties ranging from anti-microbial to anti-cancer. Some of them were known for their activity against HIV, Ebola and Influenza viruses. In this study, 108 triterpenoids were screened for its potential usage as anti-viral drug against SARS-CoV-2, MERS and SARS coronaviruses, using molecular docking calculation against their main proteases (Mpro) and ADME

The combination of heterogeneous catalysts and enzymes, in so-called hybrid catalysts, is an attractive strategy to effectively run chemoenzymatic reactions. Yet, the preparation of such bifunctional materials remains challenging because both the inorganic and the biological moieties must be integrated in the same solid, while preserving their intrinsic activity. Combining an enzyme and a zeolite,

There is an urgency of finding molecules available to treat Leishmaniasis, which is one of the significant issues of health in undeveloped countries. For that reason is needed to explore molecular diversity to find novel scaffolds. Fluorinated and adamantane derivatives exhibit a formidable starting point. They are proved to improve the antileishmanial activity when attached to molecules already active

Polymeric nanoparticles (NPs) are typically designed to enhance the efficiency of drug delivery by controlling the drug release rate. Hence, it is critical to obtain an accurate drug release profile. This study presents the first application of asymmetric flow field-flow fractionation (AF4) with fluorescence detection (FLD) to characterize release profiles of fluorescent drugs from polymeric NPs, specifically

Here we discuss the potential of targeting Dihydroorotate dehydrogenase enzyme to help treat Covid 19. Next, we present a very large scale of docking analysis using 7900 drug candidates and 20 Dihydroorotate dehydrogenase structures. Our findings not only identify 28-FDA approved candidate molecules, but also show common characteristics among the candidates, especially their association with serotonin-dopamine

The boron-centered water reactivity of the boroauride complex ([Au(B2P2)][K(18-c-6)]; (B2P2, 9,10-bis(2-(diisopropylphosphino)- phenyl)-9,10-dihydroboranthrene) and its corresponding twoelectron oxidized complex, Au(B2P2)Cl, are presented. The tolerance of Au(B2P2)Cl towards H2O was demonstrated and subsequent hydroxide/chloride exchange was acheived in the presence of H2O and triethylamine to afford

The predictions of photophysical parameters are of crucial practical importance for the development of functional organic fluorescent materials, whereas the expense of quantum mechanical calculations and the relatively low universality of QSAR models have challenged the task. New avenues opened up by machine learning (ML), we establish a database of solvated organic fluorescent dyes and develop highly

Boronic acids are widely used in various applications in view of their ability to recognize and bind at specific sites of the biological molecules to mimic several processes. Therefore, this has attracted the researchers, academician and medical expertise to explore them. In the present work, the authors have designed a theoretical approach to study the interaction of boronic acid with insulin using

Disinfection by chloramination of water systems is an alternative to chlorination that is frequently used in North America. In such a case, monochloramine is used as the primary source of chlorine for disinfection. Regular monitoring of the residual concentrations of this species is crucial to ensure adequate disinfection. An amperometric sensor for monochloramine would provide fast, reagent free analysis

Herein, we have investigated the interfacial properties of Cu(111) and Cu(100) in phosphate buffer solutions at different pH conditions and in presence of CO. Ab initio molecular simulations of the Cu-electrolyte interface were combined with voltammetric experiments carried out on Cu(100) and Cu(111) single-crystalline electrodes. We show that the adsorption strength of phosphate species on the different

Zirconium based Metal-Organic Framework UiO-66 is to date considered one of the benchmark compound among stable MOFs and it has attracted a huge attention for its employment in many strategic applications. Large scale production of UiO-66 for industrial purposes requires the use of safe and green solvents, fulfilling the green chemistry principles and able to replace the use of N,N-Dimethyl-Formamide

This work presents a new template-free neural machine translation method for retrosynthetic reaction prediction by learning the chemical change at a substructural level. The proposed method effectively solves all the translation issues arising from SMILES-based representation of molecular structures.

A large body of research points to the biological importance of combinatorial post-translational modifications in proteins, such as the active role played by histone modification patterns in the development of cancers, neurodevelopmental disorders, neurodegenerative and other diseases. Nonetheless, our understanding of the precise biological function of different modification patterns is limited by

Density functional theory exploited with the (SMD)-B3LYP-D3/def2-TZVP//B3LYP/6-31G(d),LANL2DZ level of theory is presented to offer mechanistic insights and explications of experimentally intriguing observations in the Au(I)-catalyzed cyclization of cyclic and acyclic acetals of alkynylaldehydes that lead to indenone formation. The reactivity of catalytic cycles with and without methoxy migration is

Calculations of free energy profile, aka potential of mean force (PMF), along a chosen collective variable (CV) are now routinely applied to the studies of chemical processes, such as enzymatic reactions and chemical reactions in condensed phases. However, if the ab initio QM/MM level of accuracy is required for the PMF, it can be formidably expensive even with the most advanced enhanced sampling methods

- Investigation of El-Oued natural clay at Saharan zone located Southwest Algerian. - Elaboration and characterization mineralogical and physicochemical - XRD, FTIR, SEM, XRD, BET, and CEC - - The studied clay is mesoporous and it has an isotherm type IV. - - The Clay are rich in illite (62%) and kaolinite (27%), with less percentage of quartz (11.1%). - Algerian natural clays can efficiently for the

Targeted protein degradation (TPD) has emerged as a promising and exciting therapeutic strategy. The majority of existing TPD technologies rely on the ubiquitin-proteasome system, and are therefore limited to targeting intracellular proteins. To address this limitation, we developed a class of modularly designed, bifunctional synthetic molecules called MoDE-As (Molecular Degraders of Extracellular

The implementation of earth-abundant metals mediated chemistry is a major goal in homogeneous catalysis. Borrowing hydrogen/hydrogen autotransfer (BH/HA) reaction, as a straightforward and sustainable synthetic method, has attracted considerable attention in the development of earth-abuandant metal catalysts. Herein, we report a tungsten-catalyzed N-alkylation reaction of amines with primary alcohols

Novel materials are the backbone of major technological advances. However, the development and wide-scale introduction of new materials, such as nanomaterials, is limited by three main factors—the expense of experiments, inefficiency of synthesis methods and complexity of scale-up. Reaching the kilogram scale is a hurdle that takes years of effort for many nanomaterials. We introduce an improved methodology

Lithium-ion battery (LIB) manufacturing optimization is crucial to reduce its CO2 fingerprint and cost, while improving their electrochemical performance. In this article, we present an experimentally validated calendering Discrete Element Method model for LiNi0.33Mn0.33Co0.33O2–based cathodes by considering explicitly both active material (AM) and carbon-binder domain (CBD). This model was coupled

We report a strategy for effecting catalytic, enantioselective carbocationic rearrangements through the intermediacy of alkyl iodanes as stereodefined carbocation equivalents. Asymmetric Wagner–Meerwein rearrangements of β-substituted styrenes are catalyzed by the C2-symmetric aryl iodide 1 to provide access to enantioenriched 1,3-difluorinated molecules possessing interesting and well-defined conformational

The collinearity of terminal p orbitals of a diene with that of a dienophile is required for an effective overlap to result in s bond formation during the Diels-Alder reaction. The ease of the DA reaction of a cyclic diene with a given dienophile, therefore, must also depend on the distance between the termini of the diene. A distance larger than the unsaturated bond of the dienophile is expected to

Solid-state reactions using mechanochemical activation have emerged as solvent-free atom-efficient strategies for sustainable chemistry. Herein we report a new mechanochemical approach for the amide coupling of carboxylic acids and amines, mediated by combination of (1-сyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylaminomorpholinocarbenium hexafluorophosphate (COMU) or N,N,N′,N′-tetramethylchloroformamidinium

The on-going pandemic COVID-19 has emerged as a major health threat across the globe. At present, anti-viral drug discoveries are of great importance in combating the pandemic. Millets are known to contain numerous flavonoids with potential anti-viral properties. However, their anti-viral efficacy against SARS-CoV-2 is yet to be studied. The study uses the SARS-CoV-2 main protease (Mpro) as the potential

In the fields of functional materials, interfacial chemistry, and microscale devices, surface structuring provides an opportunity to engineer materials with unique tunable properties such as wettability, anti-fouling, crack propagation, and specific surface area. Often, the resulting properties are related to the feature sizes of the structured surfaces and therefore, it is necessary to accurately

Resistance to currently available antifungal drugs has quietly been on the rise but overshadowed by the alarming spread of antibacterial resistance. There is a striking lack of attention to the threat of drug resistant fungal infections, with only a handful of new drugs currently in development. Given that metal complexes have proven to be useful new chemotypes in the fight against diseases such as

Selective protein degradation platforms have afforded new development opportunities for therapeutics and tools for biological inquiry. The first lysosome targeting chimeras (LYTACs) targeted extracellular and membrane proteins for degradation by bridging a target protein to an endogenous lysosome targeting receptor, the cation-independent mannose-6-phosphate receptor (CI-M6PR). Here we developed LYTACs

The outbreak of the COVID-19 pandemic caused by the SARS-CoV-2 has triggered intense scientific research into the possible therapeutic strategies that can combat the ravaging disease. One of such strategies is the inhibition of an important enzyme that affects an important physiological process of the virus. The enzyme, Guanine 7 Methyltransferase is responsible for the capping of the SARS-CoV-2 mRNA

89Zr]Zr(oxinate)4 allows direct radiolabelling of exosomes/small extracellular vesicles (sEVs) and in vivo PET-CT imaging

Hydride ion conduction in layered perovskites is of great interest for sustainable-energy applications. In this report we study Ba2ScHO3, a recently synthesized oxyhydride with an unusual anion ordering, using a multifaceted density functional theory approach involving both transition state calculations and molecular dynamics simulations. Beyond simply identifying the key ion migration pathways, we

In this work, we present a solvothermal method for the synthesis of hematite thin films on fluorine-doped tin oxidesubstrates. This simple method uses a precursor solution of iron(III) 2,4-pentanedionate dissolved in ethanol with amicroliter-scale amount of water and yields hematite ~ 500-nm thick films after annealing. The synthesised filmswere characterised using an array of methods, including scanning

Electrospray deposition (ESD) applies a high voltage to liquids flowing through narrow capillaries to produce monodisperse generations of droplets down to hundreds of nanometers in diameter, each carrying a small amount of the delivered solute. This deposition method has been combined with insulated stencil masks for fabricating micropatterns by spraying solutions containing nanoparticles, polymers

Rechargeable solid-state sodium-ion batteries (SSSBs) hold great promise for safer and more energy-dense energy storage. However, the poor electrochemical stability between current sulfide-based solid electrolytes and high-voltage oxide cathodes has limited their long-term cycling performance and practicality. Here, we report the discovery of Na3-xY1-xZrxCl6 (NYZC) as an ion conductor that is both

We report a calculation scheme on water molecular dipole and quadrupole moments in the liquid phase through a Deep Neural Network (DNN) model. Employing the the Maximally Localized Wannier Functions (MLWF) for the valence electrons, we obtain the water moments through a post-process on trajectories from \textit{ab-initio} molecular dynamics (AIMD) simulations at the density functional theory (DFT)

The present manuscript describes the design, synthesis, and characterization of the most stable organic radical reported up to date. Here we report:▪ Synthesis and full characterization including X-ray structure of stable 1,2-dicarbonyl radicals▪ Proposed mechanism for the formation of the presented radicals▪ Redox reactivity of the radicals▪ Stability of the radicals under various organic and inorganic

The research deals with spinel compounds MgFeMnO4, which is known as a cathode material of magnesium battery. It exhibits a cationic disordering in cubic spinel structure and ferrimagnetism at room-temperature. The experimental data is acquired using a combination of magnetization, Mössbauer spectroscopy measurements, powder diffractions and muon spin rotation, relaxation and resonance (μ+SR) techniques

Monomers derived from renewable feedstocks have emerged as a novel sustainable alternative to petrochemical polymers. One of the biomass derived polymers that is recently gaining attention for food packaging applications is poly(ethylene furanoate) (PEF). However, PEF is not biodegradable and its end-of-life options must be considered in order to avoid contributing to the accumulation of plastic waste

We report the synthesis and characterisation of isostructural thorium(IV)- and uranium(IV)- silanide complexes, providing the first structurally authenticated Th-Si bond and a rare example of a molecular U-Si bond. These complexes therefore present the first opportunity to directly compare the chemical bonding of Th-Si and U-Si bonds. Quantum chemical calculations show significant and surprisingly

By changing the mole fraction of water (cwater) in the solvent acetonitrile (MeCN), we report a simple procedure to control nanostructure morphology during electrodeposition. We focus on the electrodeposition of palladium (Pd) on electron beam transparent boron-doped diamond (BDD) electrodes. Three solutions are employed MeCN rich (90% v/v MeCN, cwater = 0.246), equal volumes (50% v/v MeCN, cwater

PhI(OTf)2 has been used for the past 30 years as a strong I(III) oxidant for organic and inorganic transformations. It has been reported to be generated in situ from the reactions of either PhI(OAc)2 or PhI=O with two equivalents of TMS-OTf. In this report it is shown that neither of these reactions generate a solution with spectroscopic data consistent with PhI(OTf)2 and thus this compound should

Biomimetic total synthesis has played a pivotal role in the development of synthetic organic chemistry. In particular, efforts aimed at mimicking the head-to-tail (HT) cation–π cyclization cascades invoked in terpene biosynthesis, such as those catalyzed by type-II cyclases, have led to a multitude of new synthetic methods, chemical concepts, and total syntheses over the past century. Conversely, synthetic

Atomic charge is one of the most important concepts in Chemistry. Mulliken population analysis is historically the most important method to calculate atomic charges and is still widely used. One basic hypothesis of this method is the half-and-half partition of the overlap populations, Q(μ, v), into equal charges in orbitals μ and v. This partition preserves the monopole moment of the overlap density

SARS CoV 2 has spread worldwide and caused a major outbreak of coronavirus disease 2019 (COVID-19). To date, no licensed drug or a vaccine is available against COVID19. Starting from all of the resolved SARS CoV2 crystal structures, this study aims to find inhibitors for all of the SARS CoV2 proteins. To achieve this, I used PocketMatch to test the similarity of approved drugs binding sites against

Cannabinoid receptor 2 (CB2) is a promising target for the treatment of neuroinflammation and other diseases. Howev-er, lack of understanding of its complex signaling in cells and tissues complicates its therapeutic targeting. For the first time we show that HU308 increases cytosolic Ca2+ levels in mammalian cells via CB2 and phospholipase C. We report the synthesis of pho-toswitchable derivatives

Fuel-regulated self-assembly is a key principle by which Nature creates spatiotemporally controlled materials and dynamic molecular systems that are in continuous communication (molecular exchange) with the external environment. Designing artificial materials that self-assemble and disassemble via conversion/consumption of a chemical fuel is a grand challenge in supramolecular chemistry, which requires

Organotrifluoroborates serve as a coupling partner during transmetallation in the Suzuki-Miyaura reaction but require hydrolysis prior to the coupling reaction. Their anionic nature allows study of their hydrolysis by electrospray ionization mass spectrometry (ESI-MS) by real-time monitoring, complemented by pH analysis. Induction periods varied according to the borates employed, and a dynamic series

Three-dimensional architectures constructed via coordination of metal ions to organic linkers (broadly termed as metal-organic frameworks, MOFs), are highly interesting for many demanding applications such as gas adsorption, molecular separation, heterogeneous catalysis, molecular sensing etc. Being constructed from heterogeneous components, such framework solids show characteristic features from both

The pipeline of antibiotics has been for decades on an alarmingly low level. Considering the steadily emerging antibiotic resistance, novel tools are needed for early and easy identification of effective anti-infective compounds. In Gram-negative bacteria, the uptake of anti-infectives is especially limited. We here present a surprisingly simple in vitro model of the Gram-negative bacterial envelope

Singlet fission has the potential to surpass current efficiency limits in next-generation photovoltaics and to find use in quantum information science. Despite the demonstration of singlet fission in various materials, there is still a great need for fundamental design principles that allow for tuning of photophysical parameters, including the rate of fission and triplet lifetimes. Here we describe

In this work, we investigate the effects of building block separation of Phenylalanine-Tryptophan nanotube induced by the confined water molecules on the electronic properties using density-functional theory based tight-binding method.

Physics-inspired Artificial Intelligence (AI) is at the forefront of methods development in molecular modeling and computational chemistry. In particular, interatomic potentials derived with Machine Learning algorithms such as Deep Neural Networks (DNNs), achieve the accuracy of high-fidelity quantum mechanical (QM) methods in areas traditionally dominated by empirical force fields and allow performing

Chemical modification of proteins in living cells permits valuable glimpses into the molecular interactions that underpin dynamic cellular events. While genetic engineering methods are often preferred, selective labeling of endogenous proteins in a complex intracellular milieu with chemical approaches represents a significant challenge. In this study, we report novel diazo-coumarin compounds that can

A simple color change detection by the naked-eye using untreated paper for a biologically relevant fluoride (F–) anion in water is a challenge. New non-planar push-pull chromophore involving intramolecular charge-transfer (ICT) from urea donor in 2,3-disubstituted-1,1,4,4-tetracyanobuta-1,3-diene (TCBD) turns out to be an efficient system for detecting F– ion giving various output signals. But, replacing

Hybrid carbon nanostructures based on single walled carbon nanotubes (SWNT) and single layer graphene (SLG) are drawing much attention lately for their applications in a range of efficient hybrid devices. Few recent studies, addressing the interaction behavior at the heterojunction, consider charge transfer between the constituents (SWNT and SLG) to be responsible for changes in the electronic and

Metal-organic frameworks (MOFs) have received much attention for their potential as chemical sensors, owing to unparalleled tunability of their host-guest response, high uptake and structural flexibility. However, because of the limited compatibility between MOF properties and sensor transduction mechanisms, very few MOFs have successfully been integrated into practical devices. We report the fabrication

The use of data science tools to provide the emergence of nontrivial chemical features for catalyst design is an important goal in catalysis science. Additionally, there is currently no general strategy for computational homogeneous, molecular catalyst design. Here we report the unique combination of an experimentally verified DFT-transition-state model with a random forest machine learning model in