Identification of novel inhibitors targeting PI3Kα via ensemble-based virtual screening method, biological evaluation and molecular dynamics simulation.

PIK3CA gene encoding PI3K p110α is one of the most frequently mutated and overexpressed in majority of human cancers. Development of potent and selective novel inhibitors targeting PI3Kα was considered as the most promising approaches for cancer treatment. In this investigation, a virtual screening platform for PI3Kα inhibitors was established by employing machine learning methods, pharmacophore modeling, and molecular docking approaches.

Atorvastatin reduces contrast media-induced pyroptosis of renal tubular epithelial cells by inhibiting the TLR4/MyD88/NF-κB signaling pathway.

Background: Contrast-induced acute kidney injury (CI-AKI) is the third most common cause of hospital-acquired renal failure. However, there is no effective treatment of CI-AKI, and its mechanism is unknown. Interestingly, atorvastatin has been reported to be effective in renal injury.

Conjugated Poly(ionic liquid)-Based Nanoporous Membrane for Rapid Moisture Response.

Stimuli-responsive nanoporous materials represent a newly emerging category of functional materials, for which instant and significant response behavior is strongly demanded but still challenging. Herein, a new kind of conjugated poly(ionic liquid)s (PILs) synthesized via a simple one-pot spontaneous nucleophilic substitution and polymerization between 4,4'-vinylenedipyridine and propargyl bromide is reported. A nanoporous membrane actuator is further developed via ionic complexation between the current PIL and trimesic acid.

Effects and safety of auricular acupressure on depression and anxiety in isolated COVID-19 patients: A single-blind randomized controlled trial.

Objective: Psychological distress such as depression and anxiety resulted from coronavirus disease 2019 (COVID-19) have attracted increasing attention. The aim of this randomized controlled trial is to evaluate the effects and safety of auricular acupressure on depression and anxiety in isolated COVID-19 patients.

Methods: 68 participants diagnosed with COVID-19 pneumonia (18-80 years old, SDS ≥ 50, SAS ≥ 45) were recruited and randomly allocated to the auricular acupressure group and the sham auricular acupressure group by a computer-generated random number sequence from 9th June to 30th June 2022.

Tourism dependence and poverty alleviation thresholds in Chinese ethnic tourism.

Questions persist on the relationship between tourism dependence and economic growth in ethnic tourism areas. This study addresses such gaps by constructing a threshold regression model based on socio-economic data from 2006 to 2019 for nine sites in Enshi Prefecture of central China. ArcGIS and other open-source data were also used to visualize changing tourism resources in the region.

Extra Loading Dose of Dexmedetomidine Enhances Intestinal Function Recovery After Colorectal Resection: A Retrospective Cohort Study.

Postoperative gastrointestinal dysfunction (POGD) may be caused by postoperative vagus nerve tension inhibition and systemic inflammation. Dexmedetomidine (Dex) increases vagus nerve tone and affords an anti-inflammatory property, which may play a role in pathogenesis. To investigate whether a higher dose of Dex enhances gastrointestinal function recovery.

[Secondary metabolites of endophyte fungi Xylaria sp. from Coptis chinensis].

Two new polyketides, lasobutone A(1) and lasobutone B(2), along with three known compounds, guignardianone C(3), guignardic acid(4), and 4-hydroxy-17R-methylincisterol(5), were isolated from the endophytic fungi Xylaria sp. by silica gel, MCI, and preparative HPLC, which was separated from the Chinese medicinal material Coptis chinensis and cultivated through solid fermentation with rice. Their structures were elucidated on the basis of spectroscopic methods, such as MS, NMR, IR, UV, and ECD.

[A new polyketide of endophytic fungi Aspergillus sp. ZJ-58 from Coptis chinensis].

A new polyketide, coptaspin A(1), along with two known compounds 4-acetyl-3,4-dihydro-6,8-dihydroxy-3-methoxy-5-methylisocoumarin(2), and cytochalasin Z_(12)(3), was isolated from the endophytic fungi Aspergillus sp. ZJ-58, which was isolated from the genuine medicinal plant Coptis chinensis in Chongqing after solid-state fermentation on rice and silica gel, MCI, and HPLC-based separation. Their structures were elucidated by MS, NMR, IR, UV, and ECD.

14-Membered resorcylic acid lactone derivatives with their anti-inflammatory from the fungus Aspergillus sp. ZJ-65.

Two new 14-membered resorcylic acid lactone derivatives, ascarpins A (1) and B (2), together with three related known compounds (3-5) were isolated from the fungus Aspergillus sp. ZJ-65, obtaining from the intestine of grass carp. These structures were elucidated on the basis of extensive spectroscopic methods, chemical conversion, and comparison with literature.

[Simulation of Water Quality Response of Guishui River Wetland Plants and Water Diversion].

A two-dimensional model MIKE21 coupled with a modified EcoLab module was applied to model the water quality of surface flow wetlands. In the model, vegetation effects, oxygen production, nutrient consumption by microorganisms and vegetation were set in the solutions of hydrodynamic, chemical, and biological processes. Based on the field investigation and measurements in the Guishui River wetland, the model was established for the downstream reaches of the Guishui River and the Sanli River.

Chemical Composition and Anti-Alzheimer's Disease-Related Activities of a Functional Oil from the Edible Seaweed Hizikia fusiforme.

Cholinergic disorder, oxidative stress, and neuroinflammation play important roles in the pathology of Alzheimer's disease. To explore the healthy potential of the edible seaweed Hizikia fusiforme on this aspect, a functional oil (HFFO) was extracted from this alga and investigated on its constituents by gas chromatography-mass spectrometry (GC/MS) in this study. Its anti-Alzheimer's related bioactivities including acetylcholinesterase (AChE) inhibition, antioxidation, and anti-neuroinflammation were evaluated, traced, and simulated by in vitro and in silico methods.

A Zr-cluster based thermostable, self-healing and adaptive metallogel with chromogenic properties responds to multiple stimuli with reversible radical interaction.

A Zr-cluster based metallogel is synthesized via an unusual one-pot solvothermal method. The resulting metallogel is robust, adaptive, self-healing, highly thermostable and conductive. Moreover, the metallogel exhibits reversible stimuli-responsive properties.

[Design and exploration of genetic comprehensive experiments based on insertion mutants].

The cultivation of innovative abilities has become an important guide for higher education in China. Strengthening the integrated knowledge to design experiments is an effective way to improve undergraduate students' innovative abilities. Herein we designed a comprehensive experiment for molecular genetics by utilizing a rice insertion mutant identified previously in our research project.

Constructing Sensitive and Fast Lead-Free Single-Crystalline Perovskite Photodetectors.

We developed a high-performance photodetector based on (CHNH)SbI (MASbI) microsingle crystals (MSCs). The MASbI single crystals exhibit a low-trap state density of ∼10 cm and a long carrier diffusion length reaching 3.0 μm, suggesting its great potential for optoelectronic applications.

The pore-forming protein Aep1 is an innate immune molecule that prevents zebrafish from bacterial infection.

Following the Aeromonas hydrophila aerolysin, various aerolysin-like pore-forming proteins have been identified from bacteria to vertebrates. We have recently reported the mechanism of receptor recognition and in vitro pore-formation of a zebrafish aerolysin-like protein Dln1/Aep1. However, the physiological function of Aep1 remains unknown.

Cardioprotective effects of rutin in rats exposed to pirarubicin toxicity.

We established both an acute and chronic cardiac toxicity rat model, which showed pretreatment with rutin attenuated pirarubicin-induced myocardial histopathological injury, electrocardiogram abnormalities, and cardiac dysfunction. Rutin also significantly reduced serum levels of MDA, BNP, CK-MB, CTnT, and LDH and increased serum SOD levels. Treatment with rutin and dexrazoxane resulted in an increase in Bcl-2/Bax ratio (p < 0.

The molecular and supramolecular aspects in mononuclear manganese(iii) Schiff-base spin crossover complexes.

Manganese(iii) hexadentate Schiff base complexes ([Mn(sal-N-1,5,8,12)]Y·S, Y = AsF (1); Y = SbF (2); Y = NO, S = CHOH (3) and Y = Cl (4)) have been investigated to determine the impact of anion effects, intramolecular ligand distortions, and intermolecular supramolecular structures on the spin crossover (SCO) behavior. The crystal structure of [Mn(sal-N-1,5,8,12)]PF, a complex known to exhibit an abrupt SCO behavior with an 8 K hysteresis window, reveals that this complex has a temperature-dependent anion order-disorder transition that disrupts the hydrogen-bonding chain upon SCO, indicating that hydrogen bonds between cations and anions greatly influence the magnetic properties. The SCO in 1 is mediated by intermolecular hydrogen-bonding interactions.

Niobium-Doped (001)-Dominated Anatase TiO Nanosheets as Photoelectrode for Efficient Dye-Sensitized Solar Cells.

TiO nanocrystals with different reactive facets have attracted extensive interest since they were first synthesized. The anatase TiO nanocrystals with (001) or (100) dominate facets were considered to be excellent electrode materials to enhance the cell performance of dye-sensitized solar cells. However, which reactive facet presents the best surface for benefiting photovoltaic effect is still unknown.

[Fluorescence Spectroscopic Studies on Binding of 20 (S)-Protopanaxatriol with Bovine Serum Albumin].

The interaction between 20(S)-protopanaxatriol (PPT) and bovine serum albumin ( BSA) was studied with fluorescence quenching technique and ultra-violet absorption spectroscopy. The results indicated that PPT led to the intrinsic fluorescence quenching of BSA through a static quenching process .The binding constants of PPT with BSA obtained with fluorescence quenching method were calculated as 0.

Aneuploid progenies of triploid hybrids between diploid and tetraploid loach Misgurnus anguillicaudatus in China.

Triploid Chinese loach, Misgurnus anguillicaudatus, hybrids between tetraploids from Hubei Province and diploids from Liaoning Province were mated with either diploid wild-type or triploid hybrids to analyze viability and ploidy of the resultant progenies. Both triploid males and females generated fertile gametes, but progenies from the crosses using gametes of triploid hybrids did not survive beyond the larval stages. In crosses between wild-type diploid females and triploid hybrid males, embryos ranging from 2.

Analysis of Different Ploidy and Parent-Offspring Genomic DNA Methylation in the Loach Misgurnus anguillicaudatus.

In this study, we selected natural polyploidy loach (diploid, triploid and tetraploid) and hybrid F₁ generation obverse cross (4 × 2) and inverse cross (2 × 4) by diploids and tetraploids as the research model. The MSAP (methylation-sensitive amplified polymorphism) reaction system was established by our laboratory to explore methylation levels and pattern diversification features at the whole genome level of the polyploidy loach. The results showed that the total methylation and full methylation rates decreased on increased ploidy individuals; moreover, the hemimethylation rate showed no consistent pattern.

Indium-Mediated Intramolecular Reaction of N-(2-Iodobenzoyl)azabenzonorbornadienes: A General Access to Dihydrobenzo[c]phenanthridinones.

An efficient synthesis of dihydrobenzo[c]phenanthridinones was achieved by utilizing an indium(0)-mediated intramolecular cyclization reaction under ligand- and base-free conditions. A variety of functional groups were tolerated in the present protocol.