Application of artificial intelligence to quantitative structure-retention relationship calculations in chromatography.

Quantitative structure-retention relationship (QSRR) is an important tool in chromatography. QSRR examines the correlation between molecular structures and their retention behaviors during chromatographic separation. This approach involves developing models for predicting the retention time (RT) of analytes, thereby accelerating method development and facilitating compound identification.

Dynamic proteomic and phosphoproteomic analysis reveals key pathways and targets in the early stages of high-altitude traumatic brain injury.

Traumatic brain injury (TBI), particularly at high altitudes (HA-TBI), is a leading cause of mortality and disability, yet clear diagnostic and treatment protocols are lacking. This study explores the early pathophysiological changes occurring within 24 h following HA-TBI, with a focus on differentially expressed proteins (DEPs) and phosphorylated proteins (DEPPs). Using a low-pressure hypoxic chamber to simulate high-altitude conditions combined with a controllable cortical impact (CCI) model, we established a rat model of HA-TBI.

Procalcitonin, C-reactive protein, and white blood cell count levels in end-stage cancer patients: A retrospective study on inflammatory markers and their prognostic value.

Procalcitonin (PCT), C-reactive protein (CRP), and white blood cell count (WBC) are commonly recognized as inflammatory markers. Some studies showed that these markers were also related to some cancers. This study aimed to investigate whether these markers were exhibited aberrations in end-stage cancer patients and to assess their correlation with infection and prognosis.

Chemometric-based analysis and bioassay guided identification of potent compounds with intestinal motility promoting effects from Dalitong Granules.

Ethnopharmacological Relevance: Dalitong Granules (DLT), a potent Traditional Chinese Medicine known for its ability to promote gastrointestinal motility, is widely used in clinical practice for the treatment of Functional Dyspepsia (FD). Despite the remarkable clinical efficacy of DLT, the specific components responsible for its effectiveness remains unclear.

Aim Of The Study: The study aimed to identify potential active ingredients of DLT for treating FD through spectrum-effect relationship analysis, multivariate statistical analysis and network pharmacology analysis.

Vaccination coverage of hepatitis B and associated factors among health care workers in Gansu province.

The investigation was conducted to describe the status of coverage of HBV vaccination among the health care workers in Gansu province and to explore the associated factors of HBV vaccination in this study. A cross-sectional study was conducted among 1544 health care workers from 64 hospitals in Gansu province. A self-designed questionnaire was used to interview the health care workers about HBV vaccination coverage.

Risk factors and predictive model of cerebral edema after road traffic accidents-related traumatic brain injury.

Purpose: Cerebral edema (CE) is the main secondary injury following traumatic brain injury (TBI) caused by road traffic accidents (RTAs). It is challenging to be predicted timely. In this study, we aimed to develop a prediction model for CE by identifying its risk factors and comparing the timing of edema occurrence in TBI patients with varying levels of injuries.

Investigating neuropathological changes and underlying neurobiological mechanisms in the early stages of primary blast-induced traumatic brain injury: Insights from a rat model.

The utilization of explosives and chemicals has resulted in a rise in blast-induced traumatic brain injury (bTBI) in recent times. However, there is a dearth of diagnostic biomarkers and therapeutic targets for bTBI due to a limited understanding of biological mechanisms, particularly in the early stages. The objective of this study was to examine the early neuropathological characteristics and underlying biological mechanisms of primary bTBI.

Blast injuries with contrasting outcomes treated by military surgery strategies: A case report.

The treatment strategy for blast injuries is closely linked to the clinical outcome of blast injury casualties. However, the application of military surgery experience to blast injuries caused by production safety accidents is relatively uncommon. In this study, the authors present 2 cases of blast injuries caused by one gas explosion, both cases involved individuals of the same age and gender and experienced similar degree of injury.

Different acupuncture and moxibustion therapies for mild cognitive impairment: a network meta-analysis.

Objective: To investigate the effectiveness of different acupuncture and moxibustion therapies in improving cognitive function in patients with mild cognitive impairment (MCI) to determine the optimal approach. This study aims to provide insights into the treatment of MCI patients for future randomized controlled trials (RCTs) and clinical decision-making.

Materials And Methods: RCT studies were retrieved from databases including PubMed, Embase, Cochrane Library, Web of Science, CNKI, WANFANG, VIP, and SinoMed.

Research on skeletal muscle impact injury using a new rat model from a bioimpact machine.

: Skeletal muscle impact injury occurs frequently during sports, falls, and road traffic accidents. From the reported studies on skeletal muscle injury, it is difficult to determine the injury parameters. Therefore, we developed a new model of gastrocnemius impact injury in rats with a bioimpact machine, with which the experimental operation could be conducted in feasibility from the recorded parameters.

Characterization of Bitter Compounds in by Quantitative Measurements, Taste Recombination, and Omission Experiments.

Excessive and uncoordinated bitterness of , a traditional Chinese rice wine, reduces its acceptance by consumers. To determine the compounds responsible for this bitterness, gas chromatography-mass spectrometry and high-performance liquid chromatography were performed on four types of (, , , and wine) for targeted quantitation of candidate compounds known to contribute to bitterness. Calculations of dose-over-threshold factors revealed that isoamyl alcohol, 1-hexanol, phenylethanol, ethyl butyrate, ethyl lactate, furfural, histidine, and arginine were important bitter compounds.

Isolation and identification of bitter-tasting peptides in Shaoxing rice wine using ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry combined with taste orientation strategy.

The content of peptides in Shaoxing rice wine is high; however, their potential taste properties have not yet been studied. To isolate and identify bitter-tasting peptides in a popular Chinese rice wine, Shaoxing rice wine, a series of purification steps including ultrafiltration and gel filtration chromatography (GFC), combined with a taste orientation strategy, were used. According to the evaluation results of taste dilution analysis, a bitter peptide with the highest taste efficacy was isolated, and its purity was verified by high-performance liquid chromatography (HPLC).

Comprehensive two-dimensional gas chromatography mass spectrometry-based untargeted metabolomics to clarify the dynamic variations in the volatile composition of Huangjiu of different ages.

Aging plays an important role in the formation of aroma characteristics of Huangjiu, a traditional Chinese alcoholic beverage. Comprehensive two-dimensional gas chromatography mass spectrometry (GC×GC-qMS)-based untargeted metabolomics combined with a multivariate analysis was used to investigate the dynamic variations in the aroma profile of Huangjiu during aging process and to establish the relationship between the changing volatile metabolite profiles and the age-dependent sensory attributes. A total of 144 volatile metabolites were identified by GC×GC-qMS and 63 were selected as critical metabolites based on variable importance in projection values and p-values.

Retraction of "Porous Organic Polymer-Derived FeP@N,P-Codoped Porous Carbon as Efficient Electrocatalysts for pH Universal ORR".

[This retracts the article DOI: 10.1021/acsomega.9b03851.

Biomechanical analysis of thorax-abdomen response of vehicle occupant under seat belt load considering different frontal crash pulses.

Purpose: The purpose of this work was to understand the biomechanical response and injury risk of thorax and abdomen of vehicle front seat occupants caused by seat belt load under different frontal crash pulses.

Methods: A vehicle-seat-occupant subsystem finite element (FE) model was developed using the a assembly of vehicle front seat and seat belt together with the THUMS (Total Human body Model for Safety) AM50 (50th% Adult Male) occupant model. Then the typical vehicle frontal crash pulses from different impact scenarios were applied to the vehicle-seat-occupant subsystem FE model, and the predictions from the occupant model were analyzed.

Mining for Ligandable Cavities in RNA.

Identifying potential ligand binding cavities is a critical step in structure-based screening of biomolecular targets. Cavity mapping methods can detect such binding cavities; however, for ribonucleic acid (RNA) targets, determining which of the detected cavities are "ligandable" remains an unsolved challenge. In this study, we trained a set of machine learning classifiers to distinguish ligandable RNA cavities from decoy cavities.

RNA Ensembles from Solvent Accessibility Data: Application to the SAM-I Riboswitch Aptamer Domain.

Riboswitches are regulatory ribonucleic acid (RNA) elements that act as ligand-dependent conformational switches that recognize their cognate ligand via a binding pocket located in their aptamer domain. In the apo form, the aptamer domain is dynamic, requiring an ensemble representation of its structure. Here, as a proof-of-concept, we used solvent accessibility information to construct a pair of dynamical ensembles of the aptamer domain of the well-studied -adenosylmethionine (SAM) class-I riboswitch in the absence (-SAM) and presence (+SAM) of SAM.

RNAPosers: Machine Learning Classifiers for Ribonucleic Acid-Ligand Poses.

Determining the three-dimensional (3D) structures of ribonucleic acid (RNA)-small molecule ligand complexes is critical to understanding molecular recognition in RNA. Computer docking can, in principle, be used to predict the 3D structure of RNA-small molecule complexes. Unfortunately, retrospective analysis has shown that the scoring functions that are typically used for pose prediction tend to misclassify non-native poses as native and vice versa.

Preliminary injury risk estimation for occupants involved in frontal crashes by combining computer simulations and real crashes.

The fatality rate can be dramatically reduced with the help of emergency medical services. The purpose of this study was to establish a computational algorithm to predict the injury severity, so as to improve the timeliness, appropriateness, and efficacy of medical care provided. The computer simulations of full-frontal crashes with rigid wall were carried out using LS-DYNA and MADYMO under different collision speeds, airbag deployment time, and seatbelt wearing condition, in which a total of 84 times simulation was conducted.

Porous Organic Polymer-Derived FeP@N,P-Codoped Porous Carbon as Efficient Electrocatalysts for pH Universal ORR.

A new porous organic polymer (CP-CMP) was designed and synthesized via the direct polymerization of pyrrole and hexakis(4-formyl-phenoxy)cyclotriphosphazene, skipping the tedious synthetic procedure of porphyrin-monomers containing special groups. This special porous organic polymer (POP) serves as an "all in one" precursor for C, N, P, and Fe. Direct carbonization of this special POP afforded FeP@N,P-codoped porous carbons with hierarchical pore structure and high graphitization.

Aroma perceptual interactions of benzaldehyde, furfural, and vanillin and their effects on the descriptor intensities of Huangjiu.

Aldehydes are important in the aroma of Huangjiu and contribute the almond and sweet aromas to Huangjiu. The perceptual interactions of 3 important aldehyde compounds were investigated using S-curves. Three volatiles, benzaldehyde, furfural, and vanillin, reduced the "olfactory threshold" of an aromatic reconstitution (AR) from 24.

PyShifts: A PyMOL Plugin for Chemical Shift-Based Analysis of Biomolecular Ensembles.

Here, we present PyShifts-a PyMOL plugin for chemical shift-based analysis of biomolecular ensembles. With PyShifts, users can compare and visualize differences between experimentally measured and computationally predicted chemical shifts. When analyzing multiple conformations of a biomolecule with PyShifts, users can also sort a set of conformations based on chemical shift differences and identify the conformers that exhibit the best agreement between measured and predicted chemical shifts.

Characterization of key aroma compounds in Chinese rice wine using gas chromatography-mass spectrometry and gas chromatography-olfactometry.

To determine the key aroma compounds in Chinese rice wine (CRW), four types of CRW (YH, JF, SN, and XX) were analyzed by gas chromatography-mass spectrometry (GC-MS), gas chromatography-olfactometry (GC-O), and sensory evaluation. The contributions of the key aroma compounds to the flavor characteristics were determined by partial least squares regression. Sixty-one aroma compounds were detected.

MicroRNA array analysis of the regulation of microRNAs in rats exhibiting hyperplasia of mammary glands.

Hyperplasia of mammary glands (HMG) is also termed mammary dysplasia. In China, the number of patients suffering from breast hyperplasia is increasing annually. MicroRNAs (miRNAs; length, 19-24 nucleotides), a group of small endogenous non-coding RNAs, post-transcriptionally regulate gene expression via RNA interference and gene silencing pathways.