TargetSA: Adaptive Simulated Annealing for Target-Specific Drug Design.

Motivation: The burgeoning field of target-specific drug design has attracted considerable attention, focusing on identifying compounds with high binding affinity towards specific target pockets. Nevertheless, existing target-specific deep generative models encounter notable challenges. Some models heavily rely on elaborate datasets and complicated training methodologies, while others neglect the multi-constraint optimization problem inherent in drug design, resulting in generated molecules with irrational structures or chemical properties.

miR-196b-5p Affects Macrophage Polarization and Inflammation in Endometriosis.

Background: miR-196b-5p was found to be significantly reduced in endometriosis, but its function and the mechanisms involved remained unclear.

Objective: To explore the effect of miR-196b-5p on manipulating macrophage phenotype and the underlying mechanisms in endometriosis.

Methods: The endometriosis mice and End1/E6E7 cells were used for in vivo and in vitro experiments, respectively.

Unraveling the activity trends of T-CN based Single-Atom catalysts for electrocatalytic nitrate reduction via high-throughput screening.

Electrochemical nitrate reduction reaction (NORR) offers a cost-effective and environmentally friendly method to simultaneously yield valuable NHand alleviate NOpollution under mild operating conditions.However, this complicated eight-electron reaction suffers from low selectivity and Faradaic efficiency, which highlight the importance of developing efficient catalysts, but still a critical challenge. Here, a theoretical screening is performed on transition metal-tetragonal carbon nitride (TM@T-CN) as active and selective electrocatalysts for NORR, where detailed reaction mechanisms and activity origins are explored.

Xiaoyao Pills, a Chinese patent medicine, treats mild and moderate depression: A randomized clinical trial combined with DNA methylation analysis.

Background: Xiaoyao pills (XYP) is a commercial Chinese patent medicine used in the treatment of depression. However, the mechanisms underlying its therapeutic effects, as well as the patients who can benefit from XYP, have not been evaluated so far.

Objectives: To this end, we conducted a double-blinded, random, and placebo-controlled clinical trial of orally administered XYP in patients with depression.

Semimetallic state transition in Two-Dimensional carbon nitride covalent networks and enhanced electrocatalytic activity for nitrate to ammonia conversion.

Single-atom catalysts (SACs), due to their maximum atomic utilization rate, show tremendous potential for application in the electrocatalytic synthesis of ammonia from nitrate. Yet, the development of superior supports that preserve the high selectivity, activity, and stability of SACs remains an imperative challenge. In this work, based on first-principles calculations and tight-binding (TB) model analysis, a new two-dimensional (2D) carbon nitride monolayer, CN, is proposed.

Designing asymmetrical TMN sites via phosphorus or sulfur dual coordination as high-performance electrocatalysts for oxygen evolution reaction.

The development ofhighly efficient oxygen evolution reaction (OER) catalysts based on more cost-effective and earth-abundant elements is of great significance and still faces a huge challenge. In this work, a series of transition metal (TM)embedding a newly-defined monolayer carbon nitride phase is theoretically profiled and constructed as a catalytic platform for OER studies. Typically, a four-step screening strategy was proposed to rapidly identified high performance candidates and the coordination structure and catalytic performance relationship was thoroughly analyzed.

Gene expression insights: Chronic stress and bipolar disorder: A bioinformatics investigation.

Bipolar disorder (BD) is a psychiatric disorder that affects an increasing number of people worldwide. The mechanisms of BD are unclear, but some studies have suggested that it may be related to genetic factors with high heritability. Moreover, research has shown that chronic stress can contribute to the development of major illnesses.

The surgical strategy and technical nuances of side-to-side bypass for the management of complex intracranial aneurysms.

Background: Despite continuous advances in microsurgical and endovascular techniques, the treatment of complex aneurysms remains challenging. Aneurysms that are dilemmatic for conventional clipping or endovascular coiling often require bypass as part of a strategy to reduce the risk of ischemic complications. In anatomically favorable sites, the intracranial-intracranial bypass may be an appealing choice.

A novel tetragonal T-CN supported transition metal atoms as superior bifunctional catalysts for OER/ORR: From coordination environment to rational design.

Single-atom catalysts with particular electronic structures and precisely regulated coordination environments delivering excellent activity for oxygen-evolution reaction (OER) and oxygen-reduction reaction (ORR) are highly desirable for renewable energy applications. In this work, a novel tetragonal carbon nitride T-CN monolayer with remarkable stability was predicted by using the RG method. Inspired by the well-defined atomic structures and just right N aperture of T-CN substrate, the electrocatalytic performance of a series of transition metal single-atoms anchored on porous T-CN matrix (TM@CN) have been systematically investigated.

Screening quality markers (Q-markers) of Xiaoer Chaige Tuire Oral Liquid by in vitro sequential metabolism and in vivo biopharmaceutical analysis.

Background: Xiaoer Chaige Tuire Oral Liquid (XCT) is a preparation composed of 7 traditional Chinese medicines including Bupleuri Radix, Puerariae Lobatae Radix, Scutellariae Radix, Gypsum Fibrosum, Artemisiae Annuae Herba, Paeoniae Radix Alba and Glycyrrhizae Radix Et Rhizoma Praeparata Cum Melle in proportion. According to traditional Chinese medicine theory, it has the function of dispelling wind evil and relieving exterior syndrome, clearing summer heat and dampness, and reducing internal heat. So, it is indicated for pediatric upper respiratory tract infection caused by exogenous wind-heat.

Fabrication of a boron-doped nanocrystalline diamond grown on an WC-Co electrode for degradation of phenol.

Cemented carbide (WC-Co) is applied as the substrate instead of conventional ones such as Si, Ti, and Nb, on which nanocrystalline BDD films are deposited by hot filament chemical vapor deposition. Then the WC-Co/BDD electrodes are investigated by Field Emission Scanning Electron Microscopy (FE-SEM), Micro-Raman Spectroscopy, X-ray photoelectron spectroscopy (XPS), a four-point probe method, accelerated life test (ALT), and electrochemical analysis. According to the results, the BDD films deposited on the WC-Co substrate are highly uniform and pinhole-free with a grain size of 100 nm and a low compressive stress.

Pentagram-type Ln (Ln = Dy, Tb, Eu, Sm, Ho) clusters with different anion templates: magnetic and luminescence properties.

Five 15-nuclearity lanthanide clusters were obtained under solvothermal conditions based on -tris(hydroxymethyl)methylglycine (Hthmmg) with molecular formulas Ln(OH)(Hthmmg)(HO)·Cl·(15 - )NO (Ln = Dy, = 15 (1); Ln = Tb, = 11 (2); Ln = Eu, = 13 (3); Ln = Sm, = 15 (4); and Ln = Ho, = 15 (5)). They have the same pentagram-type metal cores made up of five cubane-like [Ln(μ-OH)] units by sharing vertical Ln ions and their peripheries are all protected by ten Hthmmg ligands and ten coordinated HO. Such structural Sm and Ho clusters are reported for the first time.

The imaging features and prognosis of gliomas involving the subventricular zone: An MRI study.

Rationale And Objectives: As the largest concentrated region of neural stem cells in the adult brain, the subventricular zone (SVZ) is considered to have a close relationship with the origin of gliomas. An in-depth study of the characteristic manifestations associated with SVZ involvement in glioma may provide new ideas for individualized diagnosis and treatment of this fatal disease.

Materials And Methods: All 279 patients with glioma who underwent surgical treatment in our department from January 2016 to December 2021 were included.

Integrating Metabolomics and Network Analysis for Exploring the Mechanism Underlying the Antidepressant Activity of Paeoniflorin in Rats With CUMS-Induced Depression.

Paeoniflorin (PF) represents the major bioactive constituent of the traditional Chinese medicine plant (Ranunculaceae), which has a long history as a folk medicine in Asian. Paeoniflorin, a bitter pinene monoterpene glycoside, has antidepressant effects, but its potential therapeutic mechanism has not been thoroughly explored. Experimental depression in rats was established by the chronic unpredictable mild stress (CUMS) combined with orphan method, and the efficacy of paeoniflorin on depression was evaluated by the sucrose preference test and open field test.

Saikosaponin D exerts antidepressant effect by regulating Homer1-mGluR5 and mTOR signaling in a rat model of chronic unpredictable mild stress.

Background: Many studies about depression have focused on the dysfunctional synaptic signaling in the hippocampus that drives the pathophysiology of depression. Radix Bupleuri has been used in China for over 2000 years to regulate liver-qi. Extracted from Radix Bupleuri, Saikosaponin D (SSD) is a pharmacologically active substance that has antidepressant effects.

Visualization and Analysis of the Mapping Knowledge Domain of Acupuncture and Central Nervous System Cell Apoptosis.

Chinese acupuncture therapy has demonstrated good clinical effects on neurological diseases and is widely used internationally. In the past 20 years, an increasing number of researchers around the world have devoted themselves to the study of the effect and mechanism of acupuncture for the treatment of central nervous system cell apoptosis. To discover the current research status of acupuncture-induced antiapoptosis in the central nervous system, we used the method of scientometric research and data visualization software to visually analyse 155 articles.

Extracellular Vesicles: Emerging Roles in Developing Therapeutic Approach and Delivery Tool of Chinese Herbal Medicine for the Treatment of Depressive Disorder.

Extracellular vesicles (EVs) are lipid bilayer-delimited particles released by cells, which play an essential role in intercellular communication by delivering cellular components including DNA, RNA, lipids, metabolites, cytoplasm, and cell surface proteins into recipient cells. EVs play a vital role in the pathogenesis of depression by transporting miRNA and effector molecules such as BDNF, IL34. Considering that some herbal therapies exhibit antidepressant effects, EVs might be a practical delivery approach for herbal medicine.

Effects of fructose from apple and honey on serum uric acid in young Chinese: Randomized crossover trials.

Background And Objectives: Overconsumption of drinks containing fructose increases the risk for hyperuricemia and gout. Comparative analysis evaluating the indicators of serum uric acid (SUA) load caused by natural food-derived fructose and pure fructose in sweeteners is lacking. We aimed to uncover the effect of fructose from apple and honey and pure fructose powder on the SUA concentration of healthy young Chinese individuals.

EPA and DHA differentially coordinate the crosstalk between host and gut microbiota and block DSS-induced colitis in mice by a reinforced colonic mucus barrier.

: Ulcerative colitis (UC) is a chronic inflammatory disorder of the colon with a continuously remitting and relapsing course. Its etiology is closely related to abnormal interactions between host and gut microbiota. The mucus barrier lining the gastrointestinal tract is necessary to coordinate host and gut microbiota interaction by nourishing and modulating the microbiota.

Mechanism of berberine hydrochloride interfering with biofilm formation of Hafnia alvei.

The mechanism of berberine hydrochloride (BBH) inhibiting the biofilm formation of Hafnia alvei was investigated in this study. The antibiofilm potential of BBH was evaluated by confocal laser scanning microscopy (CLSM) and scanning electron microscopy (SEM) as well as crystal violet staining. The quorum-sensing (QS) inhibition was revealed by determination of QS-related genes expression and related signal molecules production using real-time quantitative PCR (RT-qPCR) and high performance liquid chromatography (HPLC).

Efficacy and safety of Xiaoyao pills for mild to moderate depression: study protocol for a randomized controlled trial.

Background: Depression is one of the most frequent and severe psychiatric conditions. Many chemical drugs to treat depression are associated with adverse reactions and have shortcomings. Traditional Chinese medicine is of great significance in the prevention and treatment of depression.

A Multi-RNN Research Topic Prediction Model Based on Spatial Attention and Semantic Consistency-Based Scientific Influence Modeling.

Computer science discipline includes many research fields, which mutually influence and promote each other's development. This poses two great challenges of predicting the research topics of each research field. One is how to model fine-grained topic representation of a research field.