Computational Insights into the Radical Scavenging Activity and Xanthine Oxidase Inhibition of the Five Anthocyanins Derived from Grape Skin.

Anthocyanins, typical polyphenol compounds in grape skin, have attracted increasing interest due to their health-promoting properties. In this body of work, five representative anthocyanins (Cy-3--glc, Dp-3--glc, Pn-3--glc, Mv-3--glc, and Pt-3--glc) were studied using the density functional theory (DFT) to elucidate structure-radical scavenging activity in the relationship and the reaction path underlying the radical-trapping process. Based on thermodynamic parameters involved in HAT, SET-PT, and SPLET mechanisms, along with the structural attributes, it was found that the C4' hydroxyl group mainly contributes to the radical scavenging activities of the investigated compounds.

Radical Scavenging Capability and Mechanism of Three Isoflavonoids Extracted from Radix Astragali: A Theoretical Study.

As a valuable traditional Chinese herbal medicine, Radix Astragali has attracted much attention due to its extensive pharmacological activities. In this study, density functional theory (DFT) was used thermodynamically and kinetically in detail to predict the antioxidant activity and reaction mechanisms involved in the free radical scavenging reactions of three representative isoflavonoids (formononetin, calycosin, and calycosin-7-glucoside) extracted from Radix Astragali. Three main mechanisms, including hydrogen atom transfer (HAT), proton transfer after electron transfer (SET-PT), and sequential proton loss electron transfer (SPLET) were examined by calculating the thermodynamic parameters.

Sc@B, Ti@B, V@B, and V@B: Spherically Aromatic Endohedral Seashell-like Metallo-Borospherenes.

Transition-metal-doped boron nanoclusters exhibit unique structures and bonding in chemistry. Using the experimentally observed seashell-like borospherenes B and B as ligands and based on extensive first-principles theory calculations, we predict herein a series of novel transition-metal-centered endohedral seashell-like metallo-borospherenes Sc@B (), Ti@B (), V@B (), and V@B () which, as the global minima of the complex systems, turn out to be the boron analogues of dibenzenechromium Cr(CH) with two B ligands on the top and bottom interconnected by four or five corner boron atoms on the waist and one transition-metal "pearl" sandwiched at the center in between. Detailed molecular orbital, adaptive natural density partitioning (AdNDP), and iso-chemical shielding surface (ICSS) analyses indicate that, similar to Cr(CH), these endohedral seashell-like complexes follow the 18-electron rule in bonding patterns (1S1P1D), rendering spherical aromaticity and extra stability to the systems.

Primary Care Physicians' and Patients' Perspectives on Equity and Health Security of Infectious Disease Digital Surveillance.

Purpose: The coronavirus disease 2019 (COVID-19) pandemic facilitated the rapid development of digital detection surveillance (DDS) for outbreaks. This qualitative study examined how DDS for infectious diseases (ID) was perceived and experienced by primary care physicians and patients in order to highlight ethical considerations for promoting patients' autonomy and health care rights.

Methods: In-depth interviews were conducted with a purposefully selected group of 16 primary care physicians and 24 of their patients.

Lanthanide/actinide boride nanoclusters and nanomaterials based on boron frameworks consisting of conjoined B rings ( = 7-9).

Extensive global minimum searches augmented with first-principles theory calculations performed in this work indicate that the experimentally observed perfect inverse sandwich lanthanide boride complexes LaB (1), LaB (3), LaB (7) can be extended to their actinide counterparts AcB (1'), AcB (3'), AcB (7') with a B monocyclic ring ( = 7-9) sandwiched by two Ac dopants. Such MB inverse sandwiches (1/1', 3/3', 7/7') can be used as building blocks to generate the ground-state LaB (2)/AcB (2'), LaB (4)/AcB (4'), / LaB (5)/AcB (5'), AcB (6'), AcB, AcB (8'), LaB (9)/AcB (9'), and AcB (10') which are based on boron frameworks consisting of multiple conjoined B rings ( = 7-9). Detailed bonding analyses show that effective (d-p)σ, (d-p)π and (d-p)δ coordination bonds are formed between the B rings and metal doping centers, conferring three-dimensional aromaticity and extra stability to the systems.

Metal-centered monocyclic carbon wheel clusters with record coordination numbers in planar species.

The highest coordination number identified to date in planar species is CN = 10 in metal-centered monocyclic boron wheel clusters M©B (M = Ta and Nb) (Galeev , , 2012, , 2101). Extensive global minimum searches and first-principles theory calculations performed herein indicate that the experimentally observed LaC and LaC possess the well-defined global minima of perfect metal-centered monocyclic carbon wheel La©C (1) and slightly off-centered La©C (4) (A) with record coordination numbers of CN = 13 and 11 in planar structures, respectively, further pushing the boundary of our understanding of chemical structures and bonding. Detailed molecular orbital, nucleus-independent chemical shift, and ring current analyses indicate that La©C (1) is σ + π dually aromatic in nature, with 14 totally delocalized in-plane σ electrons and 14 totally delocalized out-of-plane π electrons each matching the 4 + 2 aromatic rule ( = = 3).

La@[La&B]: endohedral trihedral metallo-borospherenes with spherical aromaticity.

It is well-known that transition-metal-doping induces dramatic changes in the structures and bonding of small boron clusters, as demonstrated by the newly observed perfect inverse sandwich [La(η-B)La] and [La(η-B)La]. Based on extensive global minimum searches and first-principles theory calculations, we predict herein the possibility of perfect endohedral trihedral metallo-borospherene La@[La&B] (1, A') and its monoanion La@[La&B] (2, A') and dianion La@[La&B] (3, A'). These La-doped boron clusters are composed of three inverse sandwich La(η-B)La on the waist and two inverse sandwich La(η-B)La on the top and bottom which share one apex La atom at the center and six periphery B units between neighboring η-B and η-B rings, with three octo-coordinate La atoms and two nona-coordinate La atoms as integrated parts of the cage surface.

Ethics, Integrity, and Retributions of Digital Detection Surveillance Systems for Infectious Diseases: Systematic Literature Review.

Background: The COVID-19 pandemic has increased the importance of the deployment of digital detection surveillance systems to support early warning and monitoring of infectious diseases. These opportunities create a "double-edge sword," as the ethical governance of such approaches often lags behind technological achievements.

Objective: The aim was to investigate ethical issues identified from utilizing artificial intelligence-augmented surveillance or early warning systems to monitor and detect common or novel infectious disease outbreaks.

The unified quantum mechanical structure of tubular molecular rotors with multiple equivalent global minimum structures: the 18* → case of La-[B@B]-La.

La-[B@B]-La demonstrates decisive changes of the properties of molecular rotors, from multiple (here 18) equivalent individual global minimum structures to a quantum mechanical unified structure. This affects their geometries, their symmetries (18* → ), the generation of energy bands, and high-resolution spectroscopy.

Perfect Spherical Tetrahedral Metallo-Borospherene TaB as a Superatom Following the 18-Electron Rule.

Cage-like metallo-borospherenes exhibit unique structures and bonding. Inspired by the newly reported smallest spherical trihedral metallo-borospherene TaB (), which contains two equivalent B triangles interconnected by three B units on the cage surface, we present herein a first-principles theory prediction of the perfect spherical tetrahedral metallo-borospherene TaB (), which possesses four equivalent B triangles interconnected by six B atoms, with four equivalent nonacoordinate Ta centers in four η-B rings as integrated parts of the cage surface. As the well-defined global minimum of the neutral, TaB () possesses four 10c-2e B(π)-Ta(d) and eight 10c-2e B(π)-Ta(d) coordination bonds evenly distributed over four Ta-centered Ta@B nonagons, with the remaining 18 valence electrons in nine 22c-2e totally delocalized bonds following the 18-electron principle (1S1P1D) of a superatom.

Cage-like LaB and Core-Shell LaB : perfect spherically aromatic tetrahedral metallo-borospherenes.

Cage-like and core-shell metallo-borospherenes exhibit interesting structures and bonding. Based on extensive global searches and first-principles theory calculations, we predict herein the perfect tetrahedral cage-like T LaB (1) and core-shell T LaB (2), T LaB (3), and T LaB (4) which all possess the same geometrical symmetry as their carbon fullerene counterpart T C, with four equivalent interconnected B triangles on the cage surface and four nona-coordinate La centers in four conjoined η-B rings. In these tetra-La-doped boron complexes, La[B@B@B] (2/3/4) in the structural motif of 1 + 4 + 28 contain a B-centered tetrahedral T B@B core in a La-decorated tetrahedral LaB shell, with the negatively charged tetra-coordinate B at the center being the boron analog of tetrahedral C in T CH (B ~ C).

Perfect cubic La-doped boron clusters La&[La@B] as the embryos of low-dimensional lanthanide boride nanomaterials.

La-doped boron nanoclusters have received considerable attention due to their unique structures and bonding. Inspired by recent experimental observations of the inverse sandwich LaB (1) and triple-decker LaB (2) and based on extensive global searches and first-principles theory investigations, we present herein the possibility of the perfect cubic La-doped boron clusters La&[La@B] (3, A) and La&[La@B] (4, A) which appear to be the embryos of the metallic one-dimensional LaB (5) nanowire, two-dimensional LaB (6) nanosheet, and three-dimensional LaB (7) nanocrystal, facilitating a bottom-up approach to build cubic lanthanide boride nanostructures from gas-phase clusters. Detailed molecular orbital and bonding analyses indicate that effective (d-p)σ, (d-p)π and (d-p)δ covalent coordination interactions exist in La&[La@B] (3/4) clusters, while the 1D LaB (5), 2D LaB (6), and 3D LaB (7) crystals exhibit mainly electrostatic interactions between the trivalent La centers and cubic B frameworks, with weak but discernible coordination contributions from La (5d) ← B (2p) back-donations.

International incidence trends in early- and late-onset colorectal cancer: a population-based study.

Purpose: Knowing the global incidence of colorectal cancer (CRC), by sex and age of onset, is of great importance for understanding the disease burden of CRC.

Methods: The CRC incidence data, by cancer site, age of onset, sex, country, and year, were retrieved from the Cancer Incidence in Five Continents Vol. Plus database.

Predicting lanthanide boride inverse sandwich tubular molecular rotors with the smallest core-shell structure.

Lanthanide-boron binary clusters possess interesting structures and bonding which may provide insights into designing new boride nanomaterials. Inspired by the recently discovered mono-decker inverse sandwich D LaB (A') (1) and based on the extensive first-principles theory calculations, we predict herein the possible existence of a series of bi-decker inverse sandwich di-lanthanide boron complexes including D La[B] (A) (2), D La[B] (A) (3), and C La[B@B] (A) (4) which all contain a tubular B ligand (n = 18, 20) sandwiched by two La atoms at the two ends. In these novel clusters, La[B@B] (4) as a tubular molecular rotor with the smallest core-shell structure reported to date in boron-based nanoclusters possesses a B-bar rotating constantly and almost freely inside the B tube around it at room temperature.

Fluxional Bonds in Planar B , Tubular Ta@B , and Cage-Like B.

Based on detailed bonding analyses on the fluxional behaviors of planar B , tubular Ta@B , and cage-like B , we propose the concept of fluxional bonds in boron nanoclusters as an extension of the classical localized bonds and delocalized bonds in chemistry. © 2018 Wiley Periodicals, Inc.

Hydrogen-rich saline protects rat from oxygen glucose deprivation and reperusion-induced apoptosis through VDAC1 via Bcl-2.

Background: Hydrogen is received as an inert gas that thought to be non-functional in vivo previously. Recently, emerging evidences showed that in ischemia/reperfusion (IR) condition, hydrogen reduced cellular reactive oxygen species (ROS) production and ameliorated cell apoptosis. However, the underlying mechanism of hydrogen on IR-induced apoptosis remains elusive.

Cage-like Ta@B complexes (n = 23-28, q = -1-+ 3) in 18-electron configurations with the highest coordination number of twenty-eight.

Inspired by recent observations of the highest coordination numbers of CN = 10 in planar wheel-type complexes in D10h Ta@B10- and CN = 20 in double-ring tubular species in D10d Ta@B20- and theoretical prediction of the smallest endohedral metalloborospherene D2 Ta@B22- (1) with CN = 22, we present herein the possibility of larger endohedral metalloborospherenes C2 Ta@B23 (2), C2 Ta@B24+ (3), C2v Ta@B24- (4), C1 Ta@B25 (5), D2d Ta@B26+ (6), C2 Ta@B272+ (7), and C2 Ta@B283+ (8) based on extensive first-principles theory investigations. These cage-like Ta@Bqn complexes with B6 pentagonal or B7 hexagonal pyramids on their surface turn out to be the global minima of the systems with CN = 23, 24, 24, 25, 26, 27, and 28, respectively, unveiling the highest coordination number of CN = 28 in spherical environments known in chemistry. Detailed bonding analyses show that 1-8 as superatoms conform to the 18-electron configuration with a universal σ + π double delocalization bonding pattern.

[Changes in the expression of EphA5/ephrinA5 in the CA3 region of the hippocampus in rats with epilepsy and their role in the pathogenesis of temporal lobe epilepsy].

Objective: To investigate the changes in the expression of EphA5 and its ligand ephrinA5 in the hippocampus of rats with epilepsy and their role in the pathogenesis of temporal lobe epilepsy (TLE).

Methods: A total of 240 Sprague-Dawley rats were randomly divided into control group and TLE group, with 120 rats in each group. A rat model of lithium-pilocarpine TLE was established, and then the rats were divided into subgroups at 12 and 24 hours and 7, 15, 30, and 60 days after epilepsy was induced.

Factors associated with health-related quality of life among family caregivers of disabled older adults: a cross-sectional study from Beijing.

Because of the aging population and the shortage of standardized institutional solutions for long-term care (LTC) in China, family caregivers in Beijing are increasingly called upon to provide home care for disabled older adults. Caregivers face a heavy care burden, and decreased physical and mental health (MH). This study aims to describe health-related quality of life (HRQoL) and to identify its predictors for Chinese family caregivers of disabled older adults.

[The influence of intracellular keratin 8 on hepatitis C virus replication].

The level of intracellular keratin 8(KRT-8) is associated with liver diseases, whose expression is increased in hepatitis C virus(HCV)-infected patients with hepatocarcinoma and in cultural cells infected with HCV. However, it is not clear whether KRT-8 will impact HCV replication. In this paper, the HCV replication was analyzed in response to high expression and silence of KRT-8.

Non-pharmacological interventions for caregivers of patients with schizophrenia: A meta-analysis.

It has been estimated that about 50-80% of patients with schizophrenia live with or closely contact with their caregivers, and rely on them for housing, and emotional and financial supports. Caregiving experience is usually described as stressful for their caregivers. Non-pharmacological interventions seem to be beneficial to improving life quality.

[Analysis on 315 cases of clinical adverse drug reaction/event induced by gastrodin].

With patients' general situation, medication use, occurrence time of adverse drug reaction/event (ADR/ADE), clinical manifestations and prognosis as reference items, a retrospective study was made for 315 cases with ADR/ADE induced by Gastrodin in Chongqing from January 2008 to June 2014, in order to analyze the characteristics of ADR/ADE and provide reference for rational clinical medication. The results showed that among the 315 cases with ADR/ADE, 143 cases (45.4%) were males and 172 cases (54.

[Cost-effectiveness of schistosomiasis comprehensive control in Lushan County from 2007 to 2012].

Objective: To evaluate the cost-effectiveness of comprehensive control strategy which mainly controls the schistosomiasis infection source in Lushan County from 2007 to 2012.

Methods: The data of the schistosomiasis endemic, Oncomelania hupensis snail status, control technology, and funding were collected and analyzed statistically in the endemic villages of Lushan County from 2007 to 2012.

Results: The schistosome infection rate of the residents decreased from 0.

Radioprotective effect of adenine on irradiation-induced apoptosis.

Aim: To investigate the radioprotective effect of adenine on irradiated lymphocytes and discover the possible mechanisms of protection.

Methods: Lymphocytes were pretreated for 12 h with adenine (0.001-0.