Specific Structural Features Research Articles

Changes in microstructural similarity of hippocampal subfield circuits in pathological cognitive aging.

The hippocampal networks support multiple cognitive functions and may have biological roles and functions in pathological cognitive aging (PCA) and its associated diseases, which have not been explored. In the current study, a total of 116 older adults with 39 normal controls (NC) (mean age: 52.3 ± 13.64years; 16 females), 39 mild cognitive impairment (MCI) (mean age: 68.15 ± 9.28years, 14 females), and 38 dementia (mean age: 73.82 ± 8.06years, 8 females) were included. The within-hippocampal subfields and the cortico-hippocampal circuits were assessed via a micro-structural similarity network approach using T1w/T2w ratio and regional gray matter tissue probability maps, respectively. An analysis of covariance was conducted to identify between-group differences in structural similarities among hippocampal subfields. The partial correlation analyses were performed to associate changes in micro-structural similarities with cognitive performance in the three groups, controlling the effect of age, sex, education, and cerebralsmall-vesseldisease. Compared with the NC, an altered T1w/T2w ratio similarity between left CA3 and left subiculum was observed in the mild cognitive impairment (MCI) and dementia. The left CA3 was the most impaired region correlated with deteriorated cognitive performance. Using these regions as seeds for GM similarity comparisons between hippocampal subfields and cortical regions, group differences were observed primarily between the left subiculum and several cortical regions. By utilizing T1w/T2w ratio as a proxy measure for myelin content, our data suggest that the imbalanced synaptic weights within hippocampal CA3 provide a substrate to explain the abnormal firing characteristics of hippocampal neurons in PCA. Furthermore, our work depicts specific brain structural characteristics of normal and pathological cognitive aging and suggests a potential mechanism for cognitive aging heterogeneity.

Safety Assessment Method of Concrete-Filled Steel Tubular Arch Bridge by Fuzzy Analytic Hierarchy Process

The concrete-filled steel tubular (CFST) arch bridge has achieved significant development in recent years due to its unique mechanical performance and technical advantages. However, due to the lagging theoretical research compared to engineering practice, many problems have been exposed in the existing bridges, resulting in adverse social impacts and enormous economic losses. With the increasing prominence of safety issues in CFST arch bridges, it is necessary to assess their safety condition in service. This paper establishes a safety assessment index system for CFST arch bridges using the fuzzy analytic hierarchy process (AHP) based on an exponential scale. The assessment method proposed includes the following main points: (1) Bridge safety assessment is closely related to the load-bearing capacity of components. This study proposes an assessment index that comprehensively considers both the defect conditions and the design load-bearing capacity of components for the safety assessment. (2) The exponential scale method is introduced to safety assessment for the first time, and the AHP based on an exponential scale is applied to calculate the component weights. (3) Considering the specific structural characteristics of CFST arch bridges, this study provides a detailed division of component types and calculates the component weights. By combining the component assessment indexes, a comprehensive safety assessment index system is established, and a safety assessment method for CFST arch bridges is proposed. (4) Taking the Jiantiao Bridge in Zhejiang Province as an engineering case, the load-bearing capacity of components is calculated using finite element software ANSYS 19.1. Based on the established safety assessment index system, the safety of the bridge is assessed by integrating the inspection results. (5) Software for the safety assessment of a CFST arch bridge is developed using Visual Basic, and the assessment results align well with the actual condition of the bridge.

Raman Spectra of Electrified Si-Water Interfaces: First-Principles Simulations.

We investigate the Raman spectra of liquid water in contact with a semiconductor surface using first-principles molecular dynamics simulations. We focus on a hydrogenated silicon-water interface and compute the Raman spectra from time correlation functions of the polarizability. We establish a relationship between Raman spectral signatures and structural properties of the liquid at the interface, and we identify the vibrational impacts of an applied electric field. We show that negative bias leads to a reduction of the number of hydrogen bonds (HBs) formed between the surface and the topmost water layer and an enhancement of the HB interactions between water molecules. Instead, positive bias leads to an enhancement of both the HB interactions between water and the surface and between water molecules, creating a semi-ordered interfacial layer. Our work provides molecular-level insights into electrified semiconductor/water interfaces and the identification of specific structural features through Raman spectroscopy.

Enhancing public sector enterprise risk management through interactive information processing.

Federal agencies are increasingly expected to adopt enterprise risk management (ERM). However, public sector adoption of ERM has typically focused on the economic efficiency of tax-financed activities based on control-based practices. This reflects an emphasis on quantifiable concerns that invariably directs attention to risk, that (by definition) relates to identifiable and measurable events, thereby downplaying uncertain and unknown aspects of public exposures. This is a potentially serious shortcoming as government entities often act as society's risk managers of last resort. When extreme events happen what were previously considered private matters can quickly turn into public obligations. Hence, there is a need for proactive assessments of the evolving public risk landscape to discern unpredictable-even unknowable-developments. The article reviews recent empirical studies on public risk management practices, effects of digitalization in public sector institutions, current strategic management research, and insights uncovered from a recent study of risk management practices in federal agencies. On this basis, the article explains how the ability to generate value from ERM can be enhanced when it intertwines with local responsive initiatives and central strategic risk analyses. It can form a dynamic adaptive risk management process where insights from dispersed actors inform updated risk analyses based on local autonomy and open exchange of information. This approach builds on specific structural features embedded in culture-driven aspirations to generate collaborative solutions. Its functional mode is an interactive control system with open discussions across levels and functions in contrast to conventional diagnostic controls that monitor predetermined key performance indicators (KPIs) and key risk indicators (KRIs). Backed by theoretical rationales and empirical research evidence, it is found that applications of ERM frameworks can produce positive results but is unable to deal with a public risk landscape characterized by uncertain unpredictable conditions with potentially extreme outcome effects. It is shown how interactive exchange of fast local insights and slow integrated strategic risk analyses supported by digitized data processing can form a dynamic adaptive system that enable public sector institutions to deal with emergent high-scale exposures. It is explained how the requirement for conducive organizational structures and supportive values require a new strategic risk leadership approach, which is contrasted to observed practices in federal agencies that are constrained by prevailing public governance requirements. The need to deal with uncertainty and unknown conditions demands a cognitive shift in current thinking from a primary focus on risk to also appraise complexity and prepare for the unexpected where data-driven methods can uncover emergent exposures through dynamic information processing. This requires strategic risk leaders that recognize the significance of complex public exposures with many unknowns and a willingness to facilitate digitalized information processing rooted in a collaborative organizational climate. If handled properly, adoption of ERM in public risk management can consider emergent dimensions in complex public exposures applying interactive information processing as a dynamic adaptive risk management approach incorporating digitized methods to solicit collective intelligence for strategic risk updating.

Insights on Three Dimensional Organoid Studies for Stem Cell Therapy in Regenerative Medicine.

Regenerative medicine has developed as a promising discipline that utilizes stem cells to address limitations in traditional therapies, using innovative techniques to restore and repair damaged organs and tissues. One such technique is the generation of three-dimensional (3D) organoids in stem cell therapy. Organoids are 3D constructs that resemble specific organs' structural and functional characteristics and are generated from stem cells or tissue-specific progenitor cells. The use of 3D organoids is advantageous in comparison to traditional two-dimensional (2D)cell culture by bridging the gap between in vivo and in vitro research. This review aims to provide an overview of the advancements made towards regenerative medicine using stem cells to generate organoids, explore the techniques used in generating 3D organoids and their applications and finally elucidate the challenges and future directions in regenerative medicine using 3D organoids.

The interplay of structural features and observed dissimilarities among centrality indices

An abundance of centrality indices has been proposed which capture the importance of nodes in a network based on different structural features. While there remains a persistent belief that similarities in outcomes of indices is contingent on their technical definitions, a growing body of research shows that structural features affect observed similarities more than technicalities. We conduct a series of experiments on artificial networks to trace the influence of specific structural features on the similarity of indices which confirm previous results in the literature. Our analysis on 1163 real-world networks, however, shows that little of the observations on synthetic networks convincingly carry over to empirical settings. Our findings suggest that although it seems clear that (dis)similarities among centralities depend on structural properties of the network, using correlation type analyses do not seem to be a promising approach to uncover such connections.

Characterization of Mannoprotein Structural Diversity in Wine Yeast Species.

The structure of yeast cell wall (CW) mannoproteins (MPs) influences their impact on wine properties. Yeast species produce a diverse range of MPs, but the link between properties and specific structural features has been ill-characterized. This study compared the protein and polysaccharide moieties of MP-rich preparations from four strains of four different enologically relevant yeast species, named Saccharomyces boulardii (SB62), Saccharomyces cerevisiae (SC01), Metschnikowia fructicola (MF77), and Torulaspora delbrueckii (TD70), and a commercial MP preparation. Monosaccharide determination revealed that SB62 MPs contained the highest mannose/glucose ratio followed by SC01, while polysaccharide size distribution analyses showed maximum molecular weights ranging from 1349 kDa for MF77 to 483 kDa for TD70. Protein identification analysis led to the identification of unique CW proteins in SB62, SC01, and TD70, as well as some proteins shared between different strains. This study reveals MP composition diversity within wine yeasts and paves the way toward their industrial exploitation.

Three dimensional printed biofilms: Fabrication, design and future biomedical and environmental applications.

Three dimensional printing has emerged as a widely acceptable strategy for the fabrication of mammalian cell laden constructs with complex microenvironments for tissue engineering and regenerative medicine. More recently 3D printed living materials containing microorganisms have been developed and matured into living biofilms. The potential for engineered 3D biofilms as invitro models for biomedical applications, such as antimicrobial susceptibility testing, and environmental applications, such as bioleaching, bioremediation, and wastewater purification, is extensive but the need for an in-depth understanding of the structure-function relationship between the complex construct and the microorganism response still exists. This review discusses 3D printing fabrication methods for engineered biofilms with specific structural features. Next, it highlights the importance of bioink compositions and 3D bioarchitecture design. Finally, a brief overview of current and potential applications of 3D printed biofilms in environmental and biomedical fields is discussed.

Comprehensive thermal performances study on fin-enhanced thermo-activated building envelopes with anisotropic heat injection capacity

The thermo-activated building envelopes (TABEs) possess special structural and energy features, providing a unique opportunity for the energy-efficiency measures of non-transparent building envelopes to shift towards low-carbon properties. To address the long-standing issue of heat charging efficiency that has plagued conventional TABEs (ConTABEs), fin-enhanced TABE (FinTABE) with anisotropic charging capacity is proposed. The dynamic thermal behaviors and charging performances of FinTABEs are numerically studied with a validated model, and then the effects of fin materials, fin heights, fin thicknesses, fin numbers, installation directions, pipe spacings, and insulation thicknesses are investigated. Results indicate that the directional heat injection measures can effectively improve the performances of opaque envelopes. Compared with ConTABEs, the further improvement in daily room heat loss of FinTABEs under different charging conditions is 0.73 % to 52.92 %, while the maximum increase of daily total heat loss does not exceed 3.5 %. Besides, the performance enhancement in FinTABEs will gradually reach the upper limit when the vertical fins’ thermal diffusion capacity exceeds that of brass/aluminum, the characteristic height reaches 0.6, or the fin thickness reaches 1.5 mm. Results also indicate that the vertical fins can significantly expand the heat accumulation area inside FinTABEs and change the circular heat accumulation shape into ellipse shapes. Differently, the horizontal fins are conducive to increasing the horizontal size of the heat accumulation area, but further installing fins in the horizontal direction has a slight effect on increasing the vertical height of the heat accumulation area. In addition, the directional heat injection design can effectively suppress the shrinkage of the heat accumulation area when the insulation thickness is reduced, and the insulation material can be reduced by more than 40 % while maintaining similar performances as standard ConTABE.

Novel benzothiazole sulfonamides as potent α-glucosidase and cholinesterase inhibitors: Design, synthesis, structural properties, biological evaluation and docking studies

A simplified synthetic method yielded diverse 2-aminobenzothiazole variants through sulfonylation and amino group alkylation. Extensive characterization via X-ray diffraction, UV/vis, infrared, 1H, and 13CNMR spectroscopies was performed. Compounds 19, 25, 29, 33, and 37 displayed dose-dependent α-glucosidase inhibition, with IC50 values, compared to acarbose, of 79.35 ± 1.13 µM, 139.53 ± 1.12 µM, 172.16 ± 1.23 µM, 179.35 ± 1.13 µM, and 97.36 ± 1.15 µM, respectively. For BChE (Butyrylcholinesterase) inhibition, compounds 25, 31, 32, 36, 37, 38, and 39 exhibited IC50 values, compared to Eserine, of 153.73 ± 1.17 µM, 175.64 ± 1.13 µM, 252.98 ± 1.19 µM, 124.92 ± 1.17 µM, 286.38 ± 1.16 µM, 128.62 ± 1.18 µM, and 97.28 ± 1.15 µM. Molecular docking validated these results, linking structure to activity and assessing α-glucosidase inhibition. Detailed ligand-protein interactions were explored, illuminating bond types and atomic distances within the active site, particularly for acarbose. Compound 29, indicated by its small Eg value, exhibited high reactivity due to specific electron density and structural features. Drug-likeness was evaluated using multiple criteria and compared favorably to existing drugs like penfluridol and amiodarone. NAMD (Nanoscale Molecular Dynamics) simulated ligand-protein complex behavior in a cell-like context and used Root Mean Square Deviation (RMSD) to assess stability and conformational changes. Computationally determined SASA values evaluated water molecule accessibility and stability. Compound stability and solvent interactions in ligand-protein complexes highlighted compound 33 as most stable, while compounds 19 and 37 resembled acarbose, and compound 25 achieved stability over time. These findings enhance comprehension of solid-state arrangements of novel aminobenzothiazole sulfonamide derivatives, potentially stimulating further research for drug discovery within the scientific community.

Regional Specific Features of the Age Structure of the Siberian Population

Regional Specific Features of the Age Structure of the Siberian Population

Development of the transport network considering the specifics of Lviv’s planning structure (compared to Leipzig and Krakow)

The relevance of this study is determined by the need to adapt the transport network of Lviv to the requirements of modern urban traffic. The planning structure of Lviv was formed based on radial roads, later developing ring connections, which is typical for most European cities, but eventually acquired its own characteristics. The purpose of this study was to analyse the specific features of the current planning structure of Lviv, which affect the development of urban transport infrastructure and mobility of each mode of transport. The methodology of this study involves analysing the modern street and road network as the formative basis of the planning structure of the city of Lviv and assessing transport mobility based on geospatial data from open sources. Comparison with similar European cities, such as Leipzig and Krakow, helps to highlight the specific features and rational ways of developing Lviv’s transport network. The results of the study point to the main feature of Lviv’s planning structure, which is its compactness and high population density – twice as high as in comparable cities. This makes it impossible to adapt the transport infrastructure for car travel and highlights the need to improve public transport networks and cycling infrastructure as more efficient and environmentally friendly ways of urban transport. However, the study of urban transport mobility found that the means of limiting the use of private cars in Lviv are inferior to those implemented in comparable cities, and the public transport network and bicycle infrastructure are underdeveloped and do not provide a quality alternative to car travel as of 2023. The practical value of the study lies in highlighting the most problematic aspects of Lviv’s transport infrastructure that require urgent decisions to function in the context of the specific planning structure of the city

Assessment of morphological features of skin and hair cover of Karakul lambs (South of Kazakhstan).

The relevance of the present research is related to the great importance of Karakul sheep breeding in Kazakhstan and the insufficient investigation of morphological features of the skin and hair cover of Karakul lambs in modern literature. The purpose of the research was to explore the specific features of hair pigmentation and histological structure of the skin of Karakul lambs of different colour groups: black, sur, grey, and brown. The work involved the standard methods of assessing the pigment content in the hair of lambs and methods of histological studies. The study utilised statistical methods including the Kolmogorov-Smirnov criterion, one-factor analysis of variance, Fisher's F-criterion, and the Bonferroni method, with data processed through the "PASW Statistics 17" and "Statistica 6.0" software packages. The results of the research demonstrate that the pigment content in the hair of new-born Karakul lambs depends on their colouring. Differences in pigment precipitation between different colour groups of lambs were established: pigment grains in black hairs and suras were larger, in comparison with brown and grey hairs, in which pigment was represented by the smallest grains. At the age of 19days, no significant changes in the colouring of the lambs examined were found (p > 0.05), whereas on reaching 4months of age, depigmentation (p < 0.05) was noted in all colour groups, which was slower in black lambs.

Pathways of hydrogen atom diffusion at fcc Cu: Σ9 and Σ5 grain boundaries vs single crystal

The diffusion of H-atoms is relevant for innumerous physical–chemical processes in metals. A detailed understanding of diffusion in a polycrystalline material requires the knowledge of the activation energies (ΔEa’s) for diffusion at different defects. Here, we report a study of the diffusion of H-atoms at the Σ9 and Σ5 grain boundaries (GBs) of fcc Cu that are relevant for practical applications of the material. The complete set of possible diffusion pathways was determined for each GB and we compared the ΔEa at bulk fcc Cu with the landscape of ΔEa’s at these defects. We found that while a number of diffusion pathways at the GBs have high tortuosity, there are also many paths with very low tortuosity because of specific structural features of the interstitial GB sites. These data show that the diffusion of H-atoms at these GBs is highly directional but can be fast because at certain paths the ΔEa can be as low as 0.05 eV. The lowest energy paths for diffusion of H-atoms through the whole GB models are ΔEa = 0.05 eV for the Σ9 and ΔEa = 0.20 eV at Σ5 which compare with ΔEa = 0.42 eV for the bulk fcc crystal. This shows that H-atoms will be able to diffuse very fast at these defects. With the Laguerre–Voronoi tessellation method, we studied how the local atomic structure of the interstitial sites of the GBs leads to different ΔEa’s for diffusion of H-atoms. We found that the volume expansions and the coordination numbers alone cannot account for the magnitude of the ΔEa’s. Hence, we developed a symmetry quantifying parameter that measures the deviation of symmetry of the GB sites from that of the bulk octahedral site and hence accounts for the distortion at the GB site. Only when this parameter is introduced together with the volume expansions and the coordination numbers, it is possible to correlate the local structure with the ΔEa’s and to obtain descriptors of diffusion. The complete set of data shows that the extrapolation of diffusion data for H-atoms between different types of GBs is non-trivial and should be done with care.

Unsharp Structure Guided Filtering for Self-Supervised Low-dose CT Imaging.

Low-dose computed tomography (LDCT) imaging faces great challenges. Although supervised learning has revealed great potential, it requires sufficient and high-quality references for network training. Therefore, existing deep learning methods have been sparingly applied in clinical practice. To this end, this paper presents a novel Unsharp Structure Guided Filtering (USGF) method, which can reconstruct high-quality CT images directly from low-dose projections without clean references. Specifically, we first employ low-pass filters to estimate the structure priors from the input LDCT images. Then, inspired by classical structure transfer techniques, deep convolutional networks are adopted to implement our imaging method which combines guided filtering and structure transfer. Finally, the structure priors serve as the guidance images to alleviate over-smoothing, as they can transfer specific structural characteristics to the generated images. Furthermore, we incorporate traditional FBP algorithms into self-supervised training to enable the transformation of projection domain data to the image domain. Extensive comparisons and analyses on three datasets demonstrate that the proposed USGF has achieved superior performance in terms of noise suppression and edge preservation, and could have a significant impact on LDCT imaging in the future.

Investigating the Influence of Architectural Environment in Rehabilitation Facilities on the Psychological Well-being of Military Personnel with PTSD symptoms

This article delves into a crucial aspect of this challenge: how the design and layout of physical spaces affect the mental health and overall quality of life of military personnel displaying symptoms of Post-Traumatic Stress Disorder (PTSD). Veterans who have encountered traumatic and life-threatening situations during their service often grapple with emotions like fear, helplessness, and distress. This group is particularly vulnerable to the effects of PTSD, with a significant portion experiencing these symptoms. Recent studies shifted in focus towards understanding and mitigating triggers for PTSD symptoms underscores the importance of investigating how architectural and urban design elements impact the well-being of these individuals. A review of current literature reveals that while progress has been made in understanding the psychological well-being of veterans and the design of rehabilitation centers, much of this research remains fragmented. Existing data mostly pertains to indirect and general guidelines for architectural design and planning. International literature offers a more extensive body of work, encompassing a wide array of aspects related to the creation of stress-reducing environments. It is imperative to consider how various architectural and urban design elements either exacerbate or alleviate PTSD symptoms. Hence, understanding potential connections between these elements and symptom triggers holds critical significance for veterans' well-being. The primary focus of this study involved conducting semi-structured interviews with veterans experiencing PTSD symptoms to identify and formulate recommendations for the design of the interior and exterior environments within rehabilitation facilities. The questionnaire included questions about architectural features that had either positively or negatively affected the veterans' mental well-being. Notably, most of the recommendations derived from previous research align with the preferences expressed by the veterans, considering specific nuances related to the psychological states of individuals following combat experiences. The results underscore the importance of creating a supportive and empathetic social environment that respects the need for privacy (private spaces), fosters transparency and comprehension of the design logic (open spaces), adheres to insulation and acoustic requirements, and incorporates specific structural and interior features in facilities of this kind. Although the study featured a relatively small sample size, the detailed examination of veterans' preferences and their enthusiastic responses validate the relevance of these recommendations. The imperfections found in existing facilities highlight the ongoing necessity for further exploration, additional interviews, and refined proposals for the renovation and reorganization of rehabilitation institutions serving veterans with PTSD symptoms. In summary, this article investigates how architectural environments impact the mental well-being of military personnel with PTSD symptoms. It takes a unique approach by incorporating veterans' own experiences to create recommendations and approaches for designing rehabilitation centers aimed at providing more effective and compassionate support for veterans. This research contributes to an expanding body of knowledge seeking to enhance the well-being and recovery of veterans with PTSD, ultimately aiming for a more comprehensive understanding of the role of architectural design in mental health support.

Hydrodynamics of nearshore coastal waters: Implications for marine cage farming in Kenya

Hydrodynamic characteristics are important considerations in the design of cages used for fish farming in nearshore marine environments. The hydrodynamics of sites in mangrove creeks and comparatively open water channels in Kilifi and Kwale Counties in Kenya were sampled across tidal cycles and seasons using an Acoustic Wave and Current Profiler (AWAC). Water temperature ranged between 25.9 °C and 33.0 °C, and was lower in deeper areas with larger tidal heights than in shallower areas with smaller tidal heights. The water column height ranged between 9.68 - 14.69 m at Kijiweni, 1.16 - 6.7 m at Kibokoni and Tsunza, and 0.72 - 2.57 m at Dabaso. Maximum current speeds were 0.83 - 0.87 m/s at Kijiweni, 1.1 m/s at Kibokoni, 0.89m/s Tsunza, and 0.34 m/s at Dabaso. Wave height reached 0.35 and 0.36 m at Kijiweni, 2.7 m at Kibokoni, 1.3 m at Tsunza, and 1.6 m at Dabaso. The considerable difference in hydrodynamic characteristics between the sampling sites indicate that cages for marine fish farming should be designed specifically for local conditions in mangrove creeks and Cages for fish farming therefore require specific design and structural features depending on the local hydrodynamic conditions.

Отражение особенностей семантической структуры древних названий цвета в эволюции семантики общеславянских цветообозначений *bronъ и *polvъ

The aim of the research is to identify the peculiarities characterising the evolution of the semantics of the Common Slavic colour terms *bronъ and *polvъ, which reflect the specific features of the semantic structure of ancient colour names. The scientific novelty of the study lies in describing the specificity of the semantic structure of ancient colour terms through the history of not the main colour names, but rather the colour names that are “peripheral” from a modern perspective, namely, броный (derived from the Common Slavic *bronъ) and половый (derived from the Common Slavic *polvъ). The semantic features of the Common Slavic colour terms *bronъ and *polvъ, as well as their Indo-European proto-forms and Old Russian derivatives were identified through component analysis. As a result, it has been found that the evolution of the semantics of these Common Slavic colour terms is characterised by the absence of the initial semantic connection with the reference object, the presence of a semantic connection with light or its absence and the syncretism of the denoted colour tone. Thus, it has been revealed that the Common Slavic lexemes *bronъ and *polvъ were more likely to be names for colouration rather than colour itself. These characteristics reflect the specific features demonstrating differences in the perception of colour by ancient and modern linguistic consciousness that are common for the semantics of words developing colour meanings in the Russian language.

Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases.

Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure prediction methods, which rely solely on energetic factors to determine a structure's fitness, are not suitable for predicting the vast number of potentially synthesizable phases that represent a local minimum corresponding to a state in thermodynamic equilibrium. Here, we present a new approach for the prediction of metastable phases with specific structural features and interface this method with the XtalOpt evolutionary algorithm. Our method relies on structural features that include the local crystalline order (e.g, the coordination number or chemical environment), and symmetry (e.g, Bravais lattice and space group) to filter the breeding pool of an evolutionary crystal structure search. The effectiveness of this approach is benchmarked on three known metastable systems: XeN8, with a two-dimensional polymeric nitrogen sublattice, brookite TiO2, and a high pressure BaH4 phase, which was recently characterized. Additionally, a newly predicted metastable melaminate salt, P1̅ WC3N6, was found to possess an energy that is lower than that of two phases proposed in a recent computational study. The method presented here could help in identifying the structures of compounds that have already been synthesized, and in developing new synthesis targets with desired properties.

Identification of Polymethoxyflavones (PMFs) from Orange Peel and Their Inhibitory Effects on the Formation of Trimethylamine (TMA) and Trimethylamine-N-oxide (TMAO) Using cntA/B and cutC/D Enzymes and Molecular Docking.

This study investigates the inhibitory effects of polymethoxyflavones (PMFs) on enzymes involved in the production of trimethylamine (TMA) and trimethylamine-N-oxide (TMAO). PMFs were isolated from Valencia orange peel and identified using column separation and NMR techniques. The findings reveal that nobiletin and 3,6,7,8,2',5'-hexamethoxyflavone significantly suppress cntA/B and cutC/D, respectively. Furthermore, 3,6,7,8,2',5'-hexamethoxyflavone decreases the level of TMAO formation by suppressing the FMO3 mRNA level. This study elucidates that specific structural features of PMFs can contribute to their interactions with enzymes. Our study represents the first demonstration of the ability of PMFs to mitigate the risk of cardiovascular disease (CVD) by inhibiting enzymes responsible for TMA production, which are generated by gut microbiomes. Furthermore, we introduce a novel model system utilizing TMA-induced HepG2 cells to assess and compare the inhibitory effects of PMFs on TMAO production. These findings could pave the way for the development of novel therapeutic approaches to manage CVD.