Copper catalyzed C(sp)-H/C(sp)-H cross-coupling of arylacetic acid equivalents with methylarenes α-carbonyl radicals.

Arylacetic acid equivalents bearing a pyridine group undergo C(sp)-H/C(sp)-H cross coupling with diverse methylarenes in the presence of a copper based catalyst system. The reaction proceeds the formation of α-carbonyl radicals giving access to α,β-diarylpropionic acids. Preliminary study suggests that the catalyst system is capable of transforming arylbenzyl ketones into 1,2,3-triaryl ketones.

A perturbation approach for refining Boolean models of cell cycle regulation.

Considerable effort is required to build mathematical models of large protein regulatory networks. Utilizing computational algorithms that guide model development can significantly streamline the process and enhance the reliability of the resulting models. In this article, we present a perturbation approach for developing data-centric Boolean models of cell cycle regulation.

Interaction with CT-DNA and in vitro cytotoxicity of two new copper(II)-based potential drugs derived from octanoic hydrazide ligands.

Two copper(II) complexes [Cu(Hpmoh)(NO)(NCS)] (1) and [Cu(peoh)(N)] (2) were designed and synthesized by reaction of Cu(NO)·3HO with hydrazone Schiff base ligands,abbreviated with Hpmoh and Hpeoh. Hpmoh and Hpeoh were prepared by condensation reaction of octanoic hydrazide with pyridine-2-carboxyaldehyde and 2-acetylpyridine, respectively. Complexes 1 and 2 were characterized using different analytical techniques such as FT-IR, UV-Vis, IR, EPR and single X-ray diffraction (XRD) analyses as well as computational methods (DFT).

Nonadiabatic Charge Transfer within Photoexcited Nickel Porphyrins.

Metalloporphyrins with open d-shell ions can drive biochemical energy cycles. However, their utilization in photoconversion is hampered by rapid deactivation. Mapping the relaxation pathways is essential for elaborating strategies that can favorably alter the charge dynamics through chemical design and photoexcitation conditions.

Bioinspired Functionalization of Carbonyl Compounds Enabled by Metal Chelated Bifunctional Ligands.

In Nature, enzymatic reactions proceed through exceptionally ordered transition states giving rise to extraordinary levels of stereoselection. In those reactions, the active site of the enzyme plays crucial roles - through one position, it holds the substrate in the proximity to the reaction epicentre that facilitates both the reactivity and stereoselectivity of the chemical process. Inspired by this natural phenomenon, synthetic chemists have designed bifunctional ligands that not only coordinate to a metal centre but also preassociate with an organic substrate, for example aldehyde and ketone, and exerts stereodirecting influence to accelerate the attack of the incoming reacting partner from a particular enantiotopic face.

Deciphering the binding mechanism of an anti-cancer phytochemical plumbagin with calf thymus DNA using biophysical and techniques.

Plumbagin (PLM), a plant derivative, is well known for a wide range of therapeutic effects in humans including anti-cancer, anti-inflammatory, anti-oxidant, and anti-microbial. Cytotoxic and genotoxic potential of this phytochemical has been studied which demands further insight. DNA being a major target for several drugs was taken to study against PLM to understand its effects on the cellular system.

Exploring amine-rich supramolecular silver(I) metallogels for autonomous self-healing and as catalysts for a three component coupling reaction.

A series of Ag(I) supramolecular organo-aqueous gels have been synthesized in the presence of an amine-rich triazole ligand as a gelator. Judicious choice of the triazole derivative and counter anion allows a desired spatial orientation of the pendant amine functionality to accentuate the gelation ability and autonomous self-healability hydrogen bonding. In addition, the hydrogen bond donors, pendant -NH groups, offer a critical proximity of counter anions to the Lewis acidic Ag(I) and the reactants for promoting a three component coupling reaction of an aldehyde, a terminal alkyne and an amine, giving expedient access to propargyl amines, with remarkable functional group tolerance for both aromatic and aliphatic aldehydes, and aryl acetylenes.

Antioxidant peptide nanohybrid: a new perspective to immobilize bioactive peptides from milk industry wastewater.

In this study, dairy industry wastewater was collected and used as a protein source. The proteins were converted into powder form using lyophilization. The proteins were digested using Bacillus subtilis (B.

Recent advances in catalytic decarboxylative transformations of carboxylic acid groups attached to a non-aromatic sp or sp carbon.

Chemists learn the most important transformations of the carboxylic acid functionality (COOH) from as early as the first semester of their studies. Carboxylic acids are not only safe to store and handle, but also broadly accessible with great structural diversity either from commercial sources or by means of a large variety of well-known synthesis routes. Consequently, carboxylic acids have long been recognized as a highly adaptable starting material in organic synthesis.

Synthesis of phosphine derivatives of [Fe(CO)(μ-sdt)] (sdt = SCHSCHS) and investigation of their proton reduction capabilities.

The reactions of [Fe(CO)(μ-sdt)] (1) (sdt = SCHSCHS) with phosphine ligands have been investigated. Treatment of 1 with dppm (bis(diphenylphosphino)methane) or dcpm (bis(dicyclohexylphosphino)methane) affords the diphosphine-bridged products [Fe(CO)(μ-sdt)(μ-dppm)] (2) and [Fe(CO)(μ-sdt)(μ-dcpm)] (3), respectively. The complex [Fe(CO)(μ-sdt)(κ-dppv)] (4) with a chelating diphosphine was obtained by reacting 1 with dppv (cis-1,2-bis(diphenylphosphino)ethene).

Nuclear spin relaxation in aqueous paramagnetic ion solutions.

A Brownian shell model describing the random rotational motion of a spherical shell of uniform particle density is presented and validated by molecular dynamics simulations. The model is applied to proton spin rotation in aqueous paramagnetic ion complexes to yield an expression for the Larmor-frequency-dependent nuclear magnetic resonance spin-lattice relaxation rate T_{1}^{-1}(ω) describing the dipolar coupling of the nuclear spin of the proton with the electronic spin of the ion. The Brownian shell model provides a significant enhancement to existing particle-particle dipolar models without added complexity, allowing fits to experimental T_{1}^{-1}(ω) dispersion curves without arbitrary scaling parameters.

A-SEE: Active-Sensing End-effector Enabled Probe Self-Normal-Positioning for Robotic Ultrasound Imaging Applications.

Conventional manual ultrasound (US) imaging is a physically demanding procedure for sonographers. A robotic US system (RUSS) has the potential to overcome this limitation by automating and standardizing the imaging procedure. It also extends ultrasound accessibility in resource-limited environments with the shortage of human operators by enabling remote diagnosis.

Ultrafast Jahn-Teller Photoswitching in Cobalt Single-Ion Magnets.

Single-ion magnets (SIMs) constitute the ultimate size limit in the quest for miniaturizing magnetic materials. Several bottlenecks currently hindering breakthroughs in quantum information and communication technologies could be alleviated by new generations of SIMs displaying multifunctionality. Here, ultrafast optical absorption spectroscopy and X-ray emission spectroscopy are employed to track the photoinduced spin-state switching of the prototypical complex [Co(terpy) ] (terpy = 2,2':6',2″-terpyridine) in solution phase.

Novel Biomarker Prediction for Lung Cancer Using Random Forest Classifiers.

Lung cancer is considered the most common and the deadliest cancer type. Lung cancer could be mainly of 2 types: small cell lung cancer and non-small cell lung cancer. Non-small cell lung cancer is affected by about 85% while small cell lung cancer is only about 14%.

Needle Aligned Ultrasound Image-Guided Access Through Dual-Segment Array.

Unlabelled: Ultrasound (US) guided access for percutaneous nephrolithotomy (PCNL) is gaining popularity in the urology community as it reduces radiation risk. The most popular technique involves manual image-needle alignment. A misaligned needle however needs to be retracted and reinserted, resulting in a lengthened operation time and complications such as bleeding.

Atomic scale interfacial magnetism and origin of metal-insulator transition in (LaNiO[Formula: see text])[Formula: see text]/(CaMnO[Formula: see text])[Formula: see text] superlattices: a first principles study.

Interfacial magnetism and metal-insulator transition at LaNiO[Formula: see text]-based oxide interfaces have triggered intense research efforts, because of the possible implications in future heterostructure device design and engineering. Experimental observation lack in some points a support from an atomistic view. In an effort to fill such gap, we hereby investigate the structural, electronic, and magnetic properties of (LaNiO[Formula: see text])[Formula: see text]/(CaMnO[Formula: see text])[Formula: see text] superlattices with varying LaNiO[Formula: see text] thickness (n) using density functional theory including a Hubbard-type effective on-site Coulomb term.

Coating of chitosan on poly D,L-lactic-co-glycolic acid thymoquinone nanoparticles enhances the anti-tumor activity in triple-negative breast cancer.

Breast cancer is the second most common cancer around the world. Triple-negative breast cancer (TNBC) is characterized by the absence of three receptors: progesterone, estrogen, and human epidermal growth factor-2 receptor (HER2). Various synthetic chemotherapies have gained attention but they caused unwanted side effects.

Heterogeneous impacts of home-gardening on household food and nutrition security in Rwanda.

Unlabelled: This study examines farmers' decisions to engage in subsistence home-gardening and its impact on food and nutrition security among farm households in Rwanda under diverse conditions. The study uses a nationally representative dataset from Rwanda from 2012, 2015, and 2018. We employ an endogenous switching regression model to jointly estimate the drivers of home-gardening participation decisions and food and nutrition security outcomes, whiles accounting for selection bias from observable and unobservable factors.

Safety and quality assessment of street-vended barbecue chicken samples from Faisalabad, Pakistan.

The current study was designed to assess the safety and quality status of street-vended barbecue chicken samples. The samples were collected from four regions of Faisalabad city: Ghulam Mohammad Abad (R), Jhang Road (R), Sargodha Road (R), and Satiana Road (R); and compared with the self-prepared barbecue chicken sample (R). Purposely, all the collected samples were subjected to assess the quality aspects by physicochemical analyses.

Corrigendum: Phenotype-based drug screening: An strategy to classify and identify the chemical compounds modulating zebrafish M-cell regeneration.

[This corrects the article DOI: 10.3389/fmolb.2022.

Catalytic Methylene Insertion between Amines and Terminal Alkynes via C-N Bond Cleavage of ,-Dimethylacetamide: A Unique Route to Propargylic Amines.

A copper-based system allows for the methylene insertion between an amine and a milder nucleophile, including a terminal alkyne counterpart, via C-N bond cleavage of ,-dimethylacetamide. The method gives an expedient access to propargylic amines in good to excellent yields. A wide-ranging substrate scope and late-stage functionalization of complex molecules make the protocol practically valuable.

Optimizing foreign exchange reserves: Protection against external shocks in Ghana.

Using Least Square Residual Minimization techniques, this paper develops an optimal reserve model, known as the OPREM model, which is essential in optimizing the costs of reserve holding. The paper also sets-out to test and compare the relative predictions of economic trends of the OPREM model as well as the predictions of alternative models in literature. Establishing the predictive accuracy of economic trends of these models are crucial for the gradual and cost-effective accumulation of reserves.

Phenotype-based drug screening: An strategy to classify and identify the chemical compounds modulating zebrafish M-cell regeneration.

Several disease-modulatory FDA-approved drugs are being used in patients with neurodegenerative diseases. However, information on their toxicity-related profiles is very limited. Therefore, measurement of drug toxicity is essential to increase the knowledge of their side effects.