Antibiotic resistance is a major public health concern. combinations, offering better efficacy at lower doses, are useful way to handle this problem. However, it difficult for us find effective antibiotic combinations in the vast chemical space. Herein, we propose graph learning framework predict synergistic combinations. In model, network proximity method combined with propagation was used quantify relationships of drug pairs, and found that tend have smaller proximity. Therefore, can be...

Carbonated beverages are widely enjoyed in spare time, yet there remain many physical and chemical processes clouded at the molecular level. In this report, we employ dynamics simulations to estimate diffusion coefficients of CO2 origin its variations three model systems with characteristic features champagnes, sugar-based cola drinks, club sodas. The computed good agreement experimental data. Analyses hydrogen bonding solvent's structural dynamic properties reveal that change coefficient is...

Abstract Breast cancer is the most common female malignancy worldwide. Ubiquitin-specific peptidase 53 (USP53) has been shown to exert cancer-suppressing functions in several solid tumors, but its role and underlying mechanism breast not clearly elucidated. Therefore, we have carried out a series of detailed studies on this matter at levels bioinformatics, clinical tissue, cell function animal model. We found that USP53 expression was downregulated specimens negatively correlated with...

DATA REPORT article Front. Pharmacol., 18 March 2022Sec. Experimental Pharmacology and Drug Discovery https://doi.org/10.3389/fphar.2022.869983

Antimicrobial resistance is a global public health concern. The lack of innovations in antibiotic development has led to renewed interest adjuvants. However, there no database collect Herein, we build comprehensive named Antibiotic Adjuvant DataBase (AADB) by manually collecting relevant literature. Specifically, AADB includes 3,035 combinations antibiotics with adjuvants, covering 83 antibiotics, 226 and 325 bacterial strains. provides user-friendly interfaces for searching downloading....

Background A traditional Chinese medicine formula, Youdujing (YDJ) ointment, is widely used for treatment of human papilloma virus‐related diseases, such as cervical cancer. However, the underlying mechanisms by which active compounds YDJ alleviates cancer are still unclear. Methods We applied a comprehensive network pharmacology approach to explore key integrating potential target identification, analysis, and enrichment analysis into classical molecular docking procedures. First, we...

H-bond networks at heterogeneous interfaces play crucial roles in bioseparation, biocatalysis, biochip array profiling, and functional nanosystem self-assembly, but their precise modulation enhancement remain challenging. In this study, we have discovered that interfacial hydrophobic hydration significantly enhances the interface between a glycan-modified adsorbent methanol-water-acetonitrile ternary solution. The enhanced greatly promote adsorbent-solution glycan-glycan recognition...

Identifying the HER2 status of breast cancer patients is important for treatment options. Previous studies have shown that ultrasound features are closely related to subtype cancer.

Abstract Combination therapy is a promising approach to address the challenge of antimicrobial resistance, and computational models have been proposed for predicting drug–drug interactions. Most existing rely on drug similarity measures based characteristics such as chemical structure mechanism action. In this study, we focus network itself propose measure interaction networks. We explore potential applications by combining it with unsupervised learning semi‐supervised approaches. learning,...

High-precision wind power prediction is an indispensable tool in the process of integration operation. In order to improve accuracy forecasting, this paper proposes a combined forecasting method based on NWP speed fluctuation division, Fuzzy C-means clustering (FCM) and Deep Confidence Network (DBN) for short-term generation. Firstly, Savitzky-Golay (SG) filter used sequence obtain trend sequence. Then, according extreme value points series, series divided into multiple waves, characteristic...

Previous studies have shown that antibiotics can be divided into groups, and drug–drug interactions (DDI) depend on their groups. However, these focused a specific bacteria strain (i.e., Escherichia coli BW25113). Existing datasets often contain noise. Noisy labeled data may bad effect the clustering results. To address this problem, we developed multi-source information fusion method for integrating DDI from multiple bacterial strains. Specifically, calculated drug similarities based...

This research applied molecular dynamics method to micro Couette flow of nanofluids, in order examine the absorption layer near solid surfaces, and propose mechanisms heat transfer enhancement due flow. The model nanofluids consisted 4 nm Cu nanoparticles liquid argon as base liquid, Lennard-Jones potential function was adopted deal with interactions between atoms. Through visual observation analysis, it found that even-distributed atoms surfaces could be seemed a reform had contributed...

Ba1-xNdx)Ti1-x/4O3 (x = 0.03-0.06)(BNT) ceramics with a single-phase perovskite structure were prepared using the mixed-oxides method.The structure, microstructure, point defects, defect chemistry, and dielectric properties of these investigated X-ray diffraction, scanning electron microscopy, paramagnetic resonance, measurements.Except for BNT x 0.04, all are semiconductors because strong doping effect from A-site Nd 3+ .The chemistry is given.The highest concentrations Ti vacancies intense...

Monitoring the dynamic alterations of protein structures within an aqueous solution remains enormously challenging. In this study, we describe a size-selective VAILase proteolysis (SVP)-mass spectrometry (MS) strategy to probe structure changes without strict control kinetics. The unique conformation selectivity SVP depends on uniform nano-sized entrance pores hexameric cage as well six inherent molecular rulers in VAILase–substrate recognition and cleavage. insights into subtle both...

Nanofluids is an innovative study of nanotechnology applied to the traditional field thermal engineering. It refers metal or non-metallic nanopowder was dispersed into water, alcohol, oil and other heat transfer medium, prepared as a new medium with high conductivity. The role nanofluids in strengthening has been confirmed by large number experimental studies. Its mechanism mainly divided two aspects. On one hand, addition nanoparticles enhances due interaction between base fluid causing...

Molecular dynamics (MD) simulations and residue interaction network analyses were carried out to investigate how some mutations on the human TRPV4 ankyrin repeating domain (ARD) change ATP-binding strengths.Contact networks (RINs) generated from MD simulation trajectories are connected graphs with ATP nodes having high im-