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Halogenated Schiff base derivatives are gaining more popularity in supramolecular chemistry due to the synergistic effect of hydrogen and halogen-based noncovalent interactions, which helps to design novel therapeutic materials. In this work, we have examined the nature of molecular interactions to investigate the structure-functional relationship of a halogen-based derivative. The FTIR, HRMS and NMR spectroscopic techniques confirmed the formation of the desired novel Schiff base compound. Further, crystal structure studies showed an infinite 1D supramolecular chain formed by type-I halogen…halogen interaction...

This study investigated the specific gaze control ability of expert players and low-skill players of League of Legends (LoL). Eleven expert and nine low-skill players were divided according to their official ranking. Then, the gaze movement of each participant when performing each task (e.g., easy task and moderate task) while competing against a computer artificial intelligence system was recorded. Experts were found to have a significantly wide horizontal gaze distribution. Additionally, experts had a consistently short gaze fixation duration during the moderate task...

The envelope of Escherichia coli contains approximately 100 different species of lipoproteins, most of which are localized to the inner leaflet of the outer membrane. The Lol (localization of lipoprotein) system, consisting of five Lol proteins, is responsible for the trafficking of lipoproteins to the outer membrane. LolCDE binds to lipoproteins destined for the outer membrane and transfers them to the periplasmic chaperone LolA. Although the cryo-EM structures of Escherichia coli LolCDE have been reported, the mechanisms by which outer membrane lipoproteins are transferred to LolA remain elusive...

Dynamic bonds are essential structural ingredients of dynamic covalent chemistry that involve reversible cleavage and formation of bonds. Herein, we explore the electronic characteristics of Se-N bonds in the organo-selenium antioxidant ebselen and its derivatives for their propensity to function as dynamic covalent bonds by employing high-resolution X-ray quantum crystallography and complementary computational studies. An analysis of the experimentally reconstructed X-ray wavefunctions reveals the salient electronic features of the Se-N bonds with very low electron density localized at the bonding region and a positive Laplacian value at the bond critical point...

Dynamical and self-trapping properties of two-dimensional (2D) binary mixtures of Bose-Einstein condensates in cross-combined lattices, consisting of a one-dimensional (1D) linear optical lattice (LOL) in the x direction for the first component and a 1D nonlinear optical lattice (NOL) in the y direction for the second component, are analytically and numerically investigated. The existence and stability of 2D binary matter wave solitons in these settings are demonstrated both by variational analysis and by direct numerical integration of the coupled Gross-Pitaevskii equations...

Background The first electronic sports (esports) tournament was recorded in 1972, and since then, gaming leagues and tournaments with prizes have been established. Nowadays, the commercialization of competitive gaming may drive players to cheat their way to success and neglect their physical and mental well-being. The issue is all the more vital, as it is often overlooked by classically educated doctors, including sports medicine specialists. The aim of this study was to investigate the current situation of doping in esports and the future of anti-doping actions in this field, as well as to present a more generalised approach and to point out and discuss other possible health risks associated with the rising popularity of esports...

BACKGROUND AND OBJECTIVES: Ossification of the posterior longitudinal ligament (OPLL) is a potentially catastrophic disease. Laminoplasty (LP) is a common surgical intervention, but postoperative kyphosis progression is a major complication, for which various risk factors have been identified and used in surgical decision-making. Our focus is on the ability of OPLL with specific morphological traits, designated as the true continuous segment (TCS), to stabilize alignment and prevent postoperative kyphosis after LP...

The potential of 2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one (BFDP) as an anti-Parkinson's, anti-lung cancer, and anti-human infectious agent was extensively assessed in the current study. To accomplish this, the compound BFDP was synthesised and analysed using several spectroscopic approaches, such as NMR, mass and FT-IR spectral studies. The computational calculations for the molecule were carried out using density functional theory (DFT) at the B3LYP/6-311G++ (d,p) level of theory. A X-ray diffraction (XRD) study allows us to analyse the crystalline structure of our BFDP molecule...

CONTEXT: Quinolone derivatives have gathered major attention largely due to their wonderful biological activities. Quinolones are a class of molecules that are derived from quinolines and also extracted from natural sources. Most of these quinolones have significant medicinal properties ranging from antiallergenic and anticancer to antimicrobial activities. Some bacteria produce several 2-alkyl-4(1H)-quinolones. In past years, a variety of methods have been reported for the synthesis of quinolone derivatives...

Existing low-light image enhancement techniques face challenges in achieving high visual quality and computational efficiency, as well as in effectively removing noise and adjusting illumination in extremely dark scenes. To address these problems, in this paper, we propose an illumination enhancement network based on Retinex theory for fast and accurate brightening of images in low-illumination scenes. Two learning-based networks are carefully constructed: decomposition network and enhancement network. The decomposition network is responsible for decomposing the low-light input image into the initial reflectance and illumination map...

As of today, there have been 612 million confirmed cases of coronavirus disease (COVID-19) around the world, with over 6 million fatalities. Tecovirimat (TPOXX) is an anti-viral drug, and it was the first drug approved for the treatment of anti-pox virus in the US. However, the effectiveness of this drug against COVID-19 has not yet been explored. Since TPOXX is an anti-viral drug, an attempt has been made to determine its ability to act as a COVID inhibitor. Recent medical advances have resulted in the development of nano cage-based drug delivery...

The therapeutic properties of 5-Bromonicotinatic acid (5BNA) were studied for antiviral illnesses like Hepatitis A, Hepatitis B and Hepatitis C and the influence of electron-donating and electron-withdrawing properties of functional groups on the nicotinic acid was evaluated and represented in this study using the DFT approach. The molecular parameters were determined for both gases as well as for various solvent phases. The reactive areas in the compound are examined utilising Fukui analysis. The molecular interactions are accomplished by recognising the different types of bonding found in the compound using the AIM, ELF, LOL, RDG and IRI...

A positive correlation of α-farnesene and its oxidation metabolites with superficial scald is commonly reported in apples stored in air or controlled atmosphere (CA) systems, where O2 levels are above the lower oxygen limit (LOL) tolerated by the fruit. Nevertheless, the LOL can be monitored by the dynamic controlled atmosphere (DCA) techniques and to provide different physiological responses. Therefore, this study aimed to evaluate key volatile metabolites from 'Granny Smith' and 'Nicoter' ('Kanzi®') apples stored under dynamic controlled atmosphere (DCA) monitored by respiratory quotient (RQ), i...

Inert allyl-type monomers have been widely documented due to reduce degradation chain transfer. Recently, we and others discovered that the [3 + 2] cyclization reaction process by a photo-driven radical reaction, which can accelerate the polymerization. It was discovered that allyl ether monomers had much higher reactivity than other allyl monomers in the suspension photopolymerization initiated by Type I photoinitiator. Since the hydrogen abstraction reaction (HAR) is the initial step of cyclization, and in order to clarify the influence of solvents effect, three allyl-type monomers were employed, containing "O", "N" and "S" atom as hydrogen donors...

An efficient and elegant method was developed for the preparation of substituted phenyl vinyl ketones using low-cost and commercially available ethyl chloroformate and diisopropylethylamine as reagents. This methodology was also applied to the synthesis of natural products such as mimosifoliol and quinolines. Frontier molecular orbital (FMO) studies on mimosifoliol were carried out to understand its chemical reactivity. Electron localization function (ELF) and localized orbital locator (LOL) analysis gave information about localized and delocalized electrons...

BACKGROUND: The allergenicity of pollen of Poaceae family members is a well-known and confirmed fact. Using the data of component-resolved molecular diagnostics of allergy, we set a goal to establish the population and individual characteristics of sensitization to grass pollen and assess the patterns of its development. METHODS: Multiplex allergy Alex2 test results of 20,033 patients were used. In addition to descriptive statistics to uncover traits of the sensitized population, statistical inference was utilized to establish the conditional probability of sensitisation, the nature of links between allergens, and the most frequent combinations of allergens in individual patient profiles...

A gallbladder neuroendocrine neoplasm (GB‑NEN) is a bizarre heterogeneous neoplasm arising from neuroendocrine cells, which are present in minimal amounts on the GB mucosa either due to conversion of undifferentiated stem cells, chronic inflammation and resulting in pathological metaplasia or switching of GB adenocarcinoma to neuroendocrine one. Among all the GB malignancies, GB-NEN accounts for approximately 2.1%. A 41-year-old lady presented with right upper abdomen pain and distension for 2 weeks...

CONTEXT: Oligothiophenes have long been used as model compounds to understand the chemistry of polythiophenes. Herein, we have some quantum chemical calculations and intra- and inter-molecular interaction calculations of a series of oligothiophenes such as terthiophene, quintetthiophene, sevensthiophene, terthiophene-terthiophene, terthiophene-water, terthiophene-methanol, and terthiophene-chloroform performed by time-dependent density functional theory (TD-DFT), density functional theory (DFT), and Multiwfn: a multifunctional wavefunction analyzer...

INTRODUCTION AND IMPORTANCE: Primary hepatic sarcomas are one of the extremely rare malignant tumors representing less than 0.1 % of all primary malignant neoplasms. CASE PRESENTATION AND CLINICAL DISCUSSION: A known compensated cirrhotic HCV 60-year-old female lady MELD score 8 with a medical history of controlled diabetes and hypertension presented to our hepatobiliary clinic experiencing a chronic right hypochondrial pain that radiate to her right shoulder of 3 months duration...

This paper reports on a study of the photophysical properties, density functional theory (DFT) calculations, infrared (IR), ultraviolet (UV) and nuclear magnetic resonance (NMR) spectroscopic techniques of a series of aurone compounds. The photophysical properties were investigated using UV absorption and fluorescence spectroscopy in a dimethyl sulfoxide (DMSO) solution. Furthermore, the fluorescence quantum yields of the target compounds (1-24) were also investigated. Remarkably, these compounds revealed high quantum yields (Φ = 0...