Pair Interactions Research Articles

Compact Expansion of a Repulsive Suspension.

Short-range repulsion governs the dynamics of matter from atoms to animals. Using theory, simulations, and experiments, we find that an ensemble of repulsive particles spreads compactly with a sharp boundary, in contrast to the diffusive spreading of Brownian particles. Starting from the pair interactions, at high densities, the many-body dynamics follow nonlinear diffusion with a self-similar expansion, growing as t^{1/4}; At longer times, thermal motion dominates with the classic t^{1/2} expansion. A logarithmic growth controlled by nearest-neighbor interactions connects the two self-similar regimes.

The OfMYB1R114-OfSDIR1-like-OfCCD4 module regulates β-ionone synthesis in Osmanthus fragrans

Osmanthus fragrans have a unique aroma, its extracts and its constituents have a wide range of biological activities, making them of great industrial value. β-ionone is a crucial factor in determining the aroma quality of O. fragrans. The synthesis mechanism of β-ionone is essential for studying the aromatic compounds in O. fragrans. This study demonstrated that the OfMYB1R114-OfSDIR1-like-OfCCD4 module regulates β-ionone synthesis in O. fragrans. A MYB-related transcription factor OfMYB1R114 increased β-ionone aroma substance and elevated OfCCD4 expression level through binding to the OfCCD4 promoter and activating its expression; this demonstrated a positive loop in β-ionone synthesis. Screening for interacting proteins using a cDNA library of O. fragrans petals, the interaction pair between OfMYB1R114 and OfSDIR1-like was validated. In addition, OfSDIR1-like negatively regulated β-ionone synthesis by ubiquitinating the OfMYB1R114 protein and decreasing the ability of OfMYB1R114 to activate its downstream target gene OfCCD4. Interestingly, OfMYB1R114 could directly bind to the OfSDIR1-like promoter and repress its transcription, revealing a negative feedback loop between OfMYB1R114 and OfSDIR1-like. Hence, this suggests that OfSDIR1-like is a new novel regulator that functions in β-ionone synthesis via the OfMYB1R114-mediated aroma pathway. The mechanistic framework revealed by the studies is that the OfMYB1R114-mediated module OfMYB1R114-OfSDIR1-like-OfCCD4 regulates β-ionone synthesis. It sheds light on the molecular mechanisms at the basis of aroma synthesis in O. fragrans and provides theoretical basis and technical guidance for the comprehensive utilisation and industrial development of O. fragrans aroma substance.

A phenomenological model for chains and bands in dipolar suspensions

We introduce a phenomenological model for the dipolar interaction of polarizable particles under an external field, where the relative radial and rotational components of a particle pair interaction can be tuned. We show that the relative strengths of these two components govern the microstructure and dynamics of a suspension of such particles. Notably, dominant radial interactions give rise to the formation of zigzag band patterns, which were previously only thought to occur in systems where hydrodynamic interactions dominate. Through this phenomenological model, we show that dipolar interactions can be used to access an array of patterns in suspensions of polarizable particles, from chains to bands, which would dramatically affect suspension shear rheology, for instance.

Identifying autophagy-related mRNAs and potential ceRNA networks in meniscus degeneration based on RNA sequencing and experimental validation

PurposeThe intimate connection between long noncoding RNA (lncRNA) and autophagy has been established in cartilage degeneration. However, their roles in meniscal degeneration remain ambiguous. This study aimed to identify the key autophagy-related lncRNA and its associated regulatory network in meniscal degeneration in the context of osteoarthritis (OA). MethodsRNA sequencing was performed to identify differentially expressed lncRNAs (DELs) and mRNAs (DEMs), which were then conducted to enrichment analyses using the DAVID database and Metascape. Autophagy-related DEMs were identified by combining DEMs with data from the Human Autophagy Database. Three databases were used to predict miRNA, and the DIANA LncBase Predicted database was utilized to predict miRNA-lncRNA interactions. Based on these predictions, comprehensive competitive endogenous RNA (ceRNA) network were constructed. The expression levels of the classical autophagy markers and autophagy-related ceRNA network were validated. Additionally, Gene Set Enrichment Analysis (GSEA) was performed using autophagy-related DEMs. Results310 DELs and 320 DEMs were identified, with five upregulated and one downregulated autophagy-related DEMs. Through reverse prediction of miRNA, paired miRNA-lncRNA interactions, and verification using RT-qPCR, two lncRNAs (PCAT19, CLIP1-AS1), two miRNA (has-miR-3680-3p and has-miR-4795-3p) and two mRNAs (BAG3 and HSP90AB1) were included in the constructed ceRNA regulatory networks. GSEA indicated that the increased expression of autophagy-related mRNAs inhibited glycosaminoglycan biosynthesis in the degenerative meniscus. ConclusionThis study presented the first construction of regulatory ceRNA network involving autophagy-related lncRNA-miRNA-mRNA interactions in OA meniscus. These findings offered valuable insights into the mechanisms underlying meniscal degeneration and provided potential targets for therapeutic intervention.

Gene-environment interactions between clonal hematopoiesis of indeterminate potential and air pollution in non-small cell lung cancer among non-smokers.

10514 Background: Small particulate matter air pollution (≤ 2.5µm diameter; PM2.5) is a recognized driver of non-small cell lung cancer (NSCLC) among non-smokers. PM2.5 recruits pro-inflammatory macrophages to the lungs, which facilitate the clonal expansion of mutated epithelial cells and eventual transformation to NSCLC. Clonal hematopoiesis of indeterminate potential (CHIP) is a common age-related condition caused by the acquisition of somatic mutations in hematopoietic stem cells. CHIP and its accompanying pro-inflammatory phenotype have been linked with various age-related diseases, including incident NSCLC; however, the mechanisms underlying this relationship are unknown. In this study, we aimed to explore the interaction between CHIP and exposure to PM2.5 in the development of incident NSCLC. Methods: This study was conducted using data from participants in the UK Biobank (n = 451,095). CHIP status was determined from peripheral blood whole exome sequencing data, and defined as the presence of a somatic driver mutation in the blood at variant allele frequency (VAF) ≥2% (PMID: 36652671). Incident NSCLC was determined from UK cancer registry data, and PM2.5 exposure was determined based on ambient regional measures from 2010. Cox proportional hazard models were used to evaluate associations between CHIP, PM2.5, and NSCLC. Proteomics data was measured using OLINK proteomics in a subset of UK Biobank participants (n = 44,625). Results: CHIP was prevalent in 3.4% of UK Biobank participants (n = 15,633; never smokers: 3.0%, n = 6,916/227,133). There were 1983 incident cases of NSCLC (never smokers: n = 307). CHIP status was associated with incident NSCLC when adjusting for smoking status (HR = 1.73, 95% CI: 1.48–2.02) and analyzing exclusively non-smokers (HR = 2.01, 95% CI: 1.34-3.00). PM2.5 levels were not associated with NSCLC in non-smokers (HR = 1.00, 95% CI: 0.89–1.12 per µg/m3 increase in PM2.5); however, there was a significant interaction between PM2.5 and CHIP (HR = 1.46, 95% CI: 1.02–2.11, pint = 0.04), suggesting that it is the interplay between the two that drives incident NSCLC risk. We found no association between PM2.5 levels and increased CHIP prevalence or CHIP VAF. PM2.5 and CHIP were also found to interact to increase systemic inflammatory markers C-reactive peptide (pint = 0.01) and IL-6 (pint = 0.002). Conclusions: PM2.5 and CHIP act as a novel gene x environment interaction pair that play a key role in NSCLC etiology among non-smokers. Rather than acting in isolation to increase risk of NSCLC, PM2.5 intensifies the relationship between CHIP and NSCLC, presumably by exacerbating systemic inflammation and the hyper-inflammatory lung microenvironment. With PM2.5 levels in the UK among the lowest in the world, we posit that the CHIP x PM2.5 interaction contributes substantially to the global burden of NSCLC in non-smokers.

From many-body quantum dynamics to the Hartree–Fock and Vlasov equations with singular potentials

In a combined mean-field and semiclassical regime, we consider the time evolution of N fermions interacting through singular pair interaction potentials of the form \pm |x-y|^{-a} , which includes the Coulomb and gravitational interactions. We prove that the many-body dynamics of mixed states are well approximated by solutions of the Hartree–Fock and Vlasov equations in terms of Schatten norms. The errors in these approximations are expressed in terms of the expected number of particles, N , and the Planck constant, h . For cases where a\in(0,1/2) , we obtain local-in-time results when N^{-1/2}\ll h \leq N^{-1/3} . Notably, this leads to the derivation of the Vlasov equation with singular potentials. For cases where a\in[1/2,1] , our results hold only within a small time scale or require an N -dependent cut-off. A fundamental ingredient in our analysis is the propagation of regularity for solutions to the Hartree–Fock equation uniformly in the Planck constant, which holds for a\in(0,1] .

Of Potential Noncoding RNAs Related to Spinal Cord Injury Based on Competing Endogenous RNAs.

This study aims to elucidate the key regulatory molecules, specifically messenger RNAs (mRNAs), long noncoding RNAs (lncRNAs), and microRNAs (miRNAs) and their roles in the development and progression of spinal cord injury (SCI). Expression profiles (GSE45006, GSE19890, and GSE125630) for SCI were sourced from the Gene Expression Omnibus (GEO) database. By comparing rats with SCI at various time points against those without SCI, we identified differentially expressed mRNAs (DEmRNAs), lncRNAs (DElncRNAs), and miRNAs (DEmiRNAs). The GSE45006 dataset facilitated the production of DEmRNAs, which were then clustered using Mfuzz. Subsequently, we constructed a protein-protein interaction (PPI) network and anticipated interaction pairs between miRNA-mRNA and lncRNA-mRNA. These pairs were instrumental in forming a regulatory network involving lncRNA-miRNA-mRNA interactions. Additionally, we conducted functional enrichment studies on the DEmRNAs within these gene networks. A total of 2313 DEmRNAs were identified using the GSE45006 dataset, alongside 111 DEmiRNAs from GSE19890. From GSE125630, we extracted 154 DElncRNAs and 2322 DEmRNAs. Our analysis revealed 294 up-regulated DEmRNAs, grouped into the up-cluster, and 407 down-regulated DEmRNAs, forming the down-cluster. Key hub genes in the PPI network, such as Rhof, Vav1, Lyz2, Rab3a, Lyn, Cyfip1, Gns, and Nckap1l, were identified. Additionally, the study successfully constructed a competing endogenous RNA (ceRNA) network, revealing 55 unique lncRNA-miRNA-mRNA link pairs. Our research established a ceRNA network associated with SCI, identifying several critical lncRNA-miRNA-mRNA connection pairs integral to the disease's onset and progression. Notably, significant associations, including the AABR07041411.1-miR-125a-5p-Slc4a7 and the Smg1-rno-miR-331-3p-Tlr4 pairs, were observed to exert a significant influence within this biological context.

Unraveling Electronic and Vibrational Coherences Following a Charge Transfer Process in a Photosystem II Reaction Center

A reaction center is a unique biological system that performs the initial charge separation within a Photosystem II (PSII) multiunit enzyme, which eventually drives the catalytic water-splitting in plants and algae. The possible role of quantum coherences coinciding with the energy and charge transfer processes in PSII reaction center is one of the active areas of research. Here, we study these quantum coherences by using a numerically exact method on an excitonic dimer model, including linear vibronic coupling and employing optimal parameters from experimental two-dimensional coherent spectroscopic measurements. This enables us to precisely capture the excitonic interaction between pigments and the dissipation of the energy from electronic and charge-transfer (CT) states to the protein environment. We employ the time nonlocal (TNL) quantum master equation to calculate the population dynamics, which yields numerically reliable results. The calculated results show that, due to the strong dissipation, the lifetime of electronic coherence is too short to have direct participation in the charge transfer processes. However, there are long-lived vibrational coherences present in the system at frequencies close to the excitionic energy gap. These are strongly coupled with the electronic coherences, which makes the detection of the electronic coherences with conventional techniques very challenging. Additionally, we unravel the strong excitonic interaction of radical pair (PD1 and PD2) in the reaction center, which results in a long-lived electronic coherence of >100 fs, even at room temperature. Our work provide important physical insight to the charge separation process in PSII reaction center, which may be helpful for better understanding of photophysical processes in other natural and artificial light-harvesting systems.

Plasmonic sensor combined with a microcuvette device for monitoring molecule binding processes at ultra-low concentrations

A novel sensing strategy is presented to monitor receptor-target pair interactions at ultra-low concentrations without functionalization processes. The biosensing is made by a sensitive chip and a surface plasmon resonance (SPR) probe connected in series, both built up on multimode plastic optical fibers (POFs). The SPR probe is a conventional D-shaped POF platform, while the capture platform consists of three microholes, containing a few hundred nanoliters each, made in the core of a modified POF. The microholes are filled with a specific receptor solution, which selectively captures the target present in the samples dropped over the filled microholes. Any variation occurring in the microholes due to the molecule binding processes changes the mode profile of the propagated light in the POF's core, modifying the plasmonic effects proportionally to the phenomena under scrutiny. As a proof of concept, the interactions of two receptor-target pairs, estradiol and cortisol to the respective receptors, namely Estrogen Receptor alpha protein (ER) and Glucocorticoid Receptor (GR), were monitored over time in the attomolar range. The receptor-target pair interactions are observed at ultra-low concentrations (order of aM) by monitoring the resonance wavelength shift over time. The proposed sensing approach stands for a novel class of laboratory instrumentation with unprecedented capabilities in terms of compactness, ultra-high sensitivity and low-cost.

Experimental and theoretical study on the interaction of an ionic resorcin[4]arene and some pollutants in aqueous solution

The complexation process between an ionic resorcinarene, C-ethyl-tetraminomethylated-resorcin[4]arene hydrochloride, with resorcinol, phenol and potassium cyanide has been studied in aqueous solution using spectroscopic, calorimetric, and computational techniques. The results show the formation of resorcinarene-phenol and resorcinarene-resorcinol inclusion complexes stabilized by means of π-π interactions. On the other hand, the interaction between the macrocycle and the cyanide ions is principally mediated by ion pairing and electrostatic interactions. A turn-on effect on the fluorescence intensity is found when resorcinol or phenol is added to the macrocycle. The quantification and detection limits have been calculated and the obtained values are comparable to other sensors reported in the literature. These results extend the use of this type of macrocycles as chemosensors.

Heavy multiquark systems as clusters of smaller units: A diffusion Monte Carlo calculation

Multiquark systems appear less frequently than mesons and baryons despite the enormous worldwide experimental effort that has been made during the last two decades. In this work, we propose a possible explanation for that fact, restricting ourselves to the case of sets including only c and c¯ quarks. We show that those multiquarks can be thought as different combinations of smaller units that associate together to produce colorless assemblies with a definite value of the total spin. For instance, for the cccccc hexaquark with spin S=0, we have three possibilities; a set of six undistinguishable c quarks, an association of two ccc baryons, or a set of three cc diquarks close together. This means we can have three different values for the mass of an open-charm hexaquark with S=0. Using the diffusion Monte Carlo method, we calculate all possible combinations compatible with tetraquark ccc¯c¯, pentaquark ccccc¯, open-charm cccccc, and hidden-charm cccc¯c¯c¯ hexaquark structures with the minimum value of total spin (S=0 or S=1/2). We consider compact structures with radial wave functions including pair interactions between all the quarks in the cluster. We find that, in all cases, the mass of the multiquark decreases with the number of small units that conform the set of quarks. For instance, an open charm hexaquark made up of three diquarks has a smaller mass than a set of six c undistinguishable units. When the pieces that conform the multiquark are themselves colorless with a definite value of the total spin, the cluster splits into those smaller units that separate infinitely from each other. Published by the American Physical Society 2024

Facile synthesis of anthranilic acid based dual functionalized novel hyper cross-linked polymer for promising CO2 capture and efficient Cr3+ adsorption

A novel hyper cross-linked polymer of 2-Aminobenzoic acid (HCP-AA) is synthesized for the adsorption of Cr3+ and CO2. The Brunauer–Emmett–Teller surface area of HCP-AA is 615 m2 g−1. HCP-AA of particle size 0.5 nm showed maximum adsorption of Cr3+ for lab prepared wastewater (93%) while it was 88% for real industrial wastewater. It is might be due to electrostatic interactions, cation-π interactions, lone pair interactions and cation exchange at pH 7; contact time of 8 min; adsorbent dose 0.8 g. The adsorption capacity was calculated 52.63 mg g−1 for chromium metal ions at optimum conditions. Freundlich isotherm studies R2 = 0.9273 value is the best fit and follows pseudo second order kinetic model (R2 = 0.979). The adsorption is found non-spontaneous and exothermic through thermodynamic calculations like Gibbs free energy (ΔG), enthalpy change (ΔH) and entropy change (ΔS) were 6.58 kJ mol−1, − 60.91 kJ mol−1 and − 45.79 kJ mol−1 K−1, respectively. The CO2 adsorption capacity of HCP-AA is 1.39 mmol/g with quantity of 31.1 cm3/g (6.1 wt%) at 273Kwhile at 298 K adsorption capacity is 1.12 mmol/g with quantity 25.2 cm3/g (5 wt%). Overall, study suggests that carboxyl (–COOH) and amino (–NH2) groups may be actively enhancing the adsorption capacity of HCP-AA for Cr3+ and CO2.

Integrated analysis of muscle transcriptome, miRNA, and proteome of Chinese indigenous breed Ningxiang pig in three developmental stages.

The Ningxiang pig, a distinguished local breed in China, is recognized for its good meat quality traits. This study examines the proteomics of Ningxiang pigs at three developmental stages and delves into the upstream transcriptomics of these proteomics. Such an analysis facilitates a deeper understanding of the molecular interplay between proteins and transcriptomes in the Ningxiang pig muscle, influencing muscle growth and development. In this research, we analyzed the muscles of Ningxiang pigs at three developmental stages: 30days in weaned piglets, 90days in nursery pigs, and 210days in late fattening pigs. There a total of 16 differentially co-expressed miRNAs (ssc-miRNA-1, ssc-miRNA-378, ssc-miRNA-143, ssc-miRNA-30e, etc.), 74 differentially co-expressed mRNA (PLIN3, CPT2, IGF2 and HSP90AB1, etc.) have been identified in the three stages. 572 differentially abundant proteins (DAPs) (APOC3, NDUFA2, HSPD1, ATP5E, PDHA1, etc.) were readily identified by comparing different time periods. According to the KEGG enrich pathway results that DAPs most enriched in growth and development pathways, immune mechanism pathways and maintaining functions of physical. Through short time-series expression miner (STEM) association analysis, a total of 571 negative miRNA-mRNA interaction pairs and 2 negative miRNA-mRNA-protein (Chr05_11955-Pig.17268.1-ATP5F1B, ssc-miR-194a-3p-Pig.15802.1-ACY1) interaction pairs were found. Our study provides a theoretical basis on molecular mechanism for the study of IMF deposition, muscle growth and immunity in Ningxiang pig breed.

Transcriptome analysis of long non-coding RNA associated with embryonic muscle development in chickens

ABSTRACT 1. Skeletal muscle is an important component of chicken carcass. In chickens, the number of muscle fibres is fixed during the embryonic period, and muscle development during the embryonic period determines the muscle development potential after hatching. 2. Beijing-You (BY) and Cornish (CN) chickens show completely different growth rates and body types, and two breeds were used in this study to explore the role of lncRNAs in muscle development during different chicken embryonic periods. A systematic analysis of lncRNAs and mRNAs were conducted in the pectoral muscle tissues of BY and CN chickens at embryonic days 11 (ED11), 13 (ED13), 15 (ED15), 17 (ED17), and 1-day-old (D1) using RNA-seq. A total of 4,104 differentially expressed transcripts (DETs) were identified among the five stages, including 2,359 lncRNAs and 1,745 mRNAs. 3. The number of DETs between the two breeds at ED17 (1,658 lncRNAs and 1,016 mRNAs) was much higher than the total number of DET at all the other stages (692 lncRNAs and 729 mRNAs), indicating that the two breeds show the largest difference in gene regulation at ED17. 4. Correlation analysis was performed for all differentially expressed lncRNAs and mRNAs during the five periods. Forty-three, cis interaction pairs of lncRNA-mRNA related to chicken muscle development were predicted. The expression of four pairs was verified, and the results showed MSTRG.12395.2-FGFBP2 and MSTRG.18590.6-FMOD were significantly up-regulated in CN at ED11 compared to BY and might be important candidate genes for embryonic muscle development.

Bayesian network models identify cooperative GPCR:G protein interactions that contribute to G protein coupling

Cooperative interactions in protein-protein interfaces demonstrate the interdependency or the linked network- like behavior and their effect on the coupling of proteins. Cooperative interactions also could cause ripple or allosteric effects at a distance in protein-protein interfaces. Although they are critically important in protein-protein interfaces, it is challenging to determine which amino acid pair interactions are cooperative. In this work we have used Bayesian network modeling, an interpretable machine learning method, combined with molecular dynamics trajectories to identify the residue pairs that show high cooperativity and their allosteric effect in the interface of G protein coupled receptor (GPCR) complexes with Gα subunits. Our results reveal six GPCR:Gα contacts that are common to the different Gα subtypes and show strong cooperativity in the formation of interface. Both the C-terminus helix5 and the core of the G protein are codependent entities and play an important role in GPCR coupling. We show that a promiscuous GPCR coupling to different Gα subtypes, makes all the GPCR:Gα contacts that are specific to each Gα subtype (Gαs, Gαi and Gαq). This work underscores the potential of data-driven Bayesian network modeling in elucidating the intricate dependencies and selectivity determinants in GPCR:G protein complexes, offering valuable insights into the dynamic nature of these essential cellular signaling components.

Direct measurement of repulsive and attractive pair potentials using pairs of optical traps

We present a technique for measuring the interactions between pairs of colloidal particles in two optical traps. This method is particularly suitable for measuring strongly attractive potentials, an otherwise challenging task. The interaction energy is calculated from the distribution of inter-particle separations by accounting for the contribution from the optical traps with arbitrary trap profiles. The method is simple to implement and applicable to different types of pair potentials and optical trapping geometries. We apply the method to measure dipolar pair interactions in experiments with paramagnetic colloids in external magnetic fields. We obtain consistent and accurate results in all regimes, from strongly attractive to repulsive potentials. By means of computer simulations, we demonstrate that the proposed method can be successfully applied to systems with complex pair interactions characterized by multiple attractive and repulsive regimes, which are ubiquitous in soft and biological matter.

Combined DFT and ionic model computational study of the effect of alkali metal cations on the structure, bonding and properties of molten cryolites, M3AlF6 (M = li, Na, K, Rb, and Cs)

ABSTRACT Ionic melts, in the form of ionic liquids and molten salts, are important in many technological aspects such as metal production and energy applications. Cryolite melts constitute an important family especially for the industrial production of Al. The present computational study aims to analyse the effect of different cations on the structure and properties of Al (III) fluorocomplexes in cryolite melts. Cation effects are discussed as the ion pair interactions due to alkali metal cations of cryolite compounds M3AlF6 with M= Li, Na, K, Rb, or Cs for various microclusters using ionic interaction model (IM) and DFT calculations. DFT results for different ion complexes are compared with the energy calculations using a pseudoclassical model for isolated clusters. QTAIM and ELF analyses were performed to understand the nature of interactions in detail. A link between open-shell interactions and decreased ionic conductivity is proposed within the series of K, Rb, and Cs. Environmental effects, such as temperature and presence of other ions, are investigated in detail by DFT analysis.

Piezoresistivity analyses of GNP-filled composite piezoresistor under cycling loading and correlation with the Monte Carlo percolation model

This paper presents a composite piezoresistor made of graphite paste and graphene nano-platelets (GNP). We focused on fluctuations in the gauge factor of piezoresistive composites and their dependence on the amplitude of strain cycles. A three-dimensional Monte Carlo percolation model was created. The model examines how the interactions between fillers and deformation-driven geometric changes could affect piezoresistivity. The present model of the composite piezoresistor simulates the percolation path for conduction through tunneling and capacitive interaction of particle pairs. Strain cycles of different amplitudes (loading parameter) and Poisson's ratios (material parameter) are the variables of the analyses by the model. During the loading, the algorithm simulates the cross-sectional shrinkage of the matrix given the Poisson's ratio. Shrinkage of the matrix enhances the conductance while the extension decreases it. Simulations demonstrated that the impact of the shrinkage on piezoresistivity varies with the amplitude of the strain. The results of the experimental plan for the composite piezoresistors are qualitatively in line with the simulations verifying the dominant influence of variations in extension/shrinkage amplitude as the main reason for a degrading gauge factor.

Potential mechanisms of traditional Chinese medicine in treating insomnia: A network pharmacology, GEO validation, and molecular-docking study.

The purpose of this study is to investigate the potential mechanisms of Chinese herbs for the treatment of insomnia using a combination of data mining, network pharmacology, and molecular-docking validation. All the prescriptions for insomnia treated by the academician Qi Wang from 2020 to 2022 were collected. The Ancient and Modern Medical Case Cloud Platform v2.3 was used to identify high-frequency Chinese medicinal herbs and the core prescription. The Traditional Chinese Medicine Systems Pharmacology and UniProt databases were utilized to predict the effective active components and targets of the core herbs. Insomnia-related targets were collected from 4 databases. The intersecting targets were utilized to build a protein-protein interaction network and conduct gene ontology enrichment analysis and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis using the STRING database, Cytoscape software, and clusterProfiler package. Gene chip data (GSE208668) were obtained from the Gene Expression Omnibus database. The limma package was applied to identify differentially expressed genes (DEGs) between insomnia patients and healthy controls. To create a "transcription factor (TF)-miRNA-mRNA" network, the differentially expressed miRNAs were entered into the TransmiR, FunRich, Targetscan, and miRDB databases. Subsequently, the overlapping targets were validated using the DEGs, and further validations were conducted through molecular docking and molecular dynamics simulations. Among the 117 prescriptions, 65 herbs and a core prescription were identified. Network pharmacology and bioinformatics analysis revealed that active components such as β-sitosterol, stigmasterol, and canadine acted on hub targets, including interleukin-6, caspase-3, and hypoxia-inducible factor-1α. In GSE208668, 6417 DEGs and 7 differentially expressed miRNAs were identified. A "TF-miRNA-mRNA" network was constructed by 4 "TF-miRNA" interaction pairs and 66 "miRNA-mRNA" interaction pairs. Downstream mRNAs exert therapeutic effects on insomnia by regulating circadian rhythm. Molecular-docking analyses demonstrated good docking between core components and hub targets. Molecular dynamics simulation displayed the strong stability of the complex formed by small molecule and target. The core prescription by the academician Qi Wang for treating insomnia, which involves multiple components, targets, and pathways, showed the potential to improve sleep, providing a basis for clinical treatment of insomnia.

Mean-field model for a mixture of biaxial nematogens and dipolar nanoparticles.

We analyze a mean-field model for mixtures involving biaxial nematogens and dipolar nanoparticles, taking into account not only orientational and isotropic pair interactions between nematogens but also orientational nematogen-nanoparticle interactions. We determine bulk equilibrium phase diagrams for a wide range of interaction strengths, identifying in each case the effect of the nanoparticles on the stability of nematic phases and on the appearance of multicritical points. Special attention is given to the limit of a low concentration of nanoparticles, in which their effect on the temperatures of both the first-order uniaxial-isotropic and the continuous biaxial-uniaxial transitions is investigated in detail.