bluuebunny/crossref_metadata_2025_split huggingface dataset:
In silico Identification of Potential Inhibitor Targeting Streptococcus mutans and Lactobacillus Acidophilus for the Treatment of Dental Caries
Authors: Chittrarasu M. , Ahamed A. Shafie , Sivakumar A. Andamuthu 
Published: November 2021

Background: Dental caries is one of the most common chronic diseases, and it is caused by the acid fermentation of bacteria that have become attached to the teeth. Streptococcus mutans (S. mutans) and Lactobacillus acidophilus (L. acidophilus) anchor surface proteins to the cell wall and form a biofilm to aid adhesion to the tooth surface. Some natural plant products, particularly several flavonoids, are effective inhibitors. However, given the scarcity of inhibitors and the emergence of drug resistance, the development of new inhibitors is critical. The high-throughput virtual screening approach was used in this study to identify new potential inhibitor of against S. mutans and L. acidophilus by using ligand (Ellagic acid).
Aim: To evaluate the drug interaction ligand (Ellagic acid) and protein [A3VP1 of AgI/II] of Streptococcus mutans (PDB ID: 3IPK), glucan-1,6 - alpha-glucosidase from Lactobacillus acidophilus NCFM (PDB ID: 4AIE).
Materials and Methodology: The pdb format of two selected proteins was retrieved from the RCSB protein database. Then inhibitors were docked with protein (A3VP1 of AgI/II) and glucan-1,6-alpha-glucosidase to identify the potent inhibitor. An evaluation criterion was based on the binding affinities by using AutoDock.
Results: The binding energy of Ellagic acid - Streptococcus mutans docked complex-10.63 kcal/mol and with Ellagic acid – Lactobacillus acidophilus docked complex was -7.30 kcal/mol.
Conclusion: In this study, Showed that lesser binding energy better is the binding of the ligand and protein. These findings can provide a new strategy for dental caries disease therapy by using Ellagic acid as a inhibitor against Streptococcus mutans and Lactobacillus acidophilus
Pseudooceanicola
Authors: Wu Yue‐Hong , Guo Li‐Li 
Published: December 2024

Abstract

Pseu.do.o.ce.a.ni'co.la. Gr. masc./fem. adj.
pseudês
, false; N.L. masc. n.
Oceanicola
, a bacterial genus; N.L. masc. n.
Pseudooceanicola
, like
Oceanicola
, referring to the close relationship to the genus
Oceanicola
.

Pseudomonadota / Alphaproteobacteria / Rhodobacterales / Roseobacteraceae/ Pseudooceanicola

The genus
Pseudooceanicola
, classified within the family
Roseobacteraceae
, order
Rhodobacterales
, class
Alphaproteobacteria
, and in the phylum
Pseudomonadota
, currently includes 11 species with validly published names. Cells are Gram‐stain‐negative, aerobic or facultatively anaerobic, non‐motile, polymorphic‐shaped including short rods, ovoid or irregular elongated rod. Cells reproduce by normal cell division and occur singly or in shapeless aggregates. The
Pseudooceanicola
strains are slightly halophlic or haloduric, mostly grow well in the salinity ranges of 0–17.5% (w/v) NaCl, with the optimum of 0.5–8.0% (w/v) NaCl. Growth at pH ranges from 4.0 to 10.0, with optimum growth at approx. pH 6.0–8.5. The
Pseudooceanicola
species are mesophilic bacteria. The temperature range of growth is 4–45°C, with optimum growth at 20–37°C. The colony color is cream, white, or yellowish. Some species synthesize poly‐β‐hydroxybutyrate (PHB) granules. Most species are also capable of growth on some multicarbon compounds, such as
l
‐arabinose,
d
‐glucose,
d
‐maltose,
d
‐mannitol,
d
‐mannose, and
N
‐acetyl‐glucosamine. The major isoprenoid quinone is ubiquinone‐10 (Q‐10). The major fatty acid includes octadecenoic acid summed feature 8 (C
18:1
ω7
c
and/or C
18:1
ω6
c
) and C
16:0
. Known habitats are mainly marine environments, such as seawater, sediment, macroalgae, and epidermis of a marine invertebrate, and surface‐sterilized bark.

DNA G + C content (mol%)
: 64.1–67.9 (by genome).

Type species
:
Pseudooceanicola atlanticus
Lai et al. 2015, VL164.
Thickness‐Dependent Heat Dissipation in CrOCl Heat‐Escaping Channel
Authors: Yang Yu , Zhou Yan , Zhang Gang , Liu Fanyu , Li Bo , Zhao Yunshan , Zhang Lifa 
Published: December 2024

AbstractWith the continuous miniaturization, integration, and stacking of chips, how to effectively dissipate heat at nanoscale has become a pressing challenge. The previous studies toward heat dissipation are only limited to a few materials, and lacking research on practical design and application. In this work, it is found that the novel antiferromagnetic insulator CrOCl can be well applied to the nanoscale heat dissipation, where a high out‐of‐plane thermal conductivity up to 1 W m−1 K−1, and a high interfacial thermal conductance up to 100 MW m−2 K−1 with SiO2/Si substrate are measured. Moreover, it is found that the thicker channel shows a superior heat‐escaping performance, and the thickness proves to be a key factor in the design of high‐performance heat dissipation, rather than simply considering the thermal transport properties of the channel. This work provides new insights for the design of the heat‐escaping channel by proposing a new heat dissipation material at nanoscale.
Dislocation‐Induced Local and Global Photoconductivity Enhancement and Mechanisms in Iron‐Doped SrTiO3
Authors: Soleimany Mehrzad , Frömling Till , Rödel Jürgen , Alexe Marin 
Published: December 2024

AbstractDislocations have a tremendous potential to alter band structure and transport properties. However, their impact on the optoelectronic properties of metal oxides is not thoroughly studied. This is mostly due to the early work on classical semiconductors, where dislocations are found to have detrimental effects. In this study, a simple method is developed to introduce a high density of dislocations over a large macroscopic volume of Fe‐doped SrTiO3 single crystals. As a result, the photoconductivity revealed by static and dynamic measurements increases by at least one order of magnitude. A detailed analysis based on photo‐Hall, spectral photoresponsivity, time‐resolved photocurrent, and conductive AFM, focusing on the quantum paraelectric state of SrTiO3, is presented to shed light on the possible mechanisms behind higher generated photocurrent. These findings indicate that the increased photoconductivity results from a higher charge carrier generation rate due to new energy states induced by dislocations, possibly accompanied by an enhancement of electron effective mass.
Single Atom Cocatalysts in Photocatalysis
Authors: Wu Si‐Ming , Schmuki Patrik 
Published: December 2024

AbstractSingle‐atom (SA) cocatalysts (SACs) have garnered significant attention in photocatalysis due to their unique electronic properties and high atom utilization efficiency. This review provides an overview of the concept and principles of SA cocatalyst in photocatalysis, emphasizing the intrinsic differences to SAs used in classic chemical catalysis. Key factors that influence the efficiency of SAs in photocatalytic reactions, particularly in photocatalytic hydrogen (H2) production, are highlighted. This review further covers synthesis methods, stabilization strategies, and characterization techniques for common SAs used in photocatalysis. Notably, “reactive deposition” method, which often shows a self‐homing effect and thus achieves a maximum utilization efficiency of SA cocatalysts, is emphasized. Furthermore, the applications of SA cocatalysts in various photocatalytic processes, including H2 evolution, carbon dioxide reduction, nitrogen fixation, and organic synthesis, are comprehensively reviewed, along with insights into common artifacts in these applications. This review concludes by addressing the challenges faced by SACs in photocatalysis and offering perspectives on future developments, with the aim of informing and advancing research on SAs for photocatalytic energy conversion.
Colloidal Zn‐based Semiconductor Nanocrystals: Recent Advances and Challenges
Authors: Li Chao , Zhang Shuping , Yang Yang , Wang Cuifang , Bai Bing , Hsu Hsien‐Yi , Yin Zongyou , Buntine Mark A. , Shao Zongping , Zhang Huabin , Wang Ziyun , Jia Guohua 
Published: December 2024

AbstractIn the past decades, benefitting from the development of synthesis methodology, Cd‐based semiconductor nanocrystals (NCs) have been extensively studied and their structure‐dependent properties further inspired diverse applications. However, the high toxicity of Cd in Cd‐based semiconductor NCs significantly limits their widespread applications. Colloidal Zn‐based semiconductor NCs are one of the most promising candidates for Cd‐based semiconductor NCs attributed to their low toxicity, creating high‐band gap systems with excellent optoelectronic properties. Herein, an overview of the synthesis, structure engineering, and optoelectronic applications of colloidal Zn‐based semiconductor NCs are provided. In the first section, the typical growth mechanisms are introduced, including oriented attachment, templated‐assisted growth, and ripening. Then, structure engineering, such as core–shell structure, heterostructure, alloying, and doping, of Zn‐based NCs are summarized. Simultaneously, an insight into various applications related to these structures of Zn‐based NCs are given, including quantum dots light emitting diodes (QLEDs), catalysts, biological‐application, sensors, and solar cells. Finally, although huge progress in both synthesis methodology and applications of colloidal Zn‐based semiconductor NCs have been achieved, some issues still hinder the further development of Zn‐based semiconductor NCs. Then in the last section, it is elaborated on the challenges and provides the possible solutions to tackle these challenges.
A Distinguished Roadmap of Fibroblast Senescence in Predicting Immunotherapy Response and Prognosis Across Human Cancers
Authors: Chen Dongjie , Liu Pengyi , Lin Jiayu , Zang Longjun , Liu Yihao , Zhai Shuyu , Lu Xiongxiong , Weng Yuanchi , Li Hongzhe 
Published: December 2024

AbstractThe resistance of tumors to immune checkpoint inhibitors (ICI) may be intricately linked to cellular senescence, although definitive clinical validation remains elusive. In this study, comprehensive pan‐cancer scRNA‐seq analyses identify fibroblasts as exhibiting the most pronounced levels of cellular senescence among tumor‐associated cell populations. To elucidate this phenomenon, a fibroblast senescence‐associated transcriptomic signature (FSS), which correlated strongly with protumorigenic signaling pathways and immune dysregulation that fosters tumor progression, is developed. Leveraging the FSS, the machine learning (ML) framework demonstrates exceptional accuracy in predicting ICI response and survival outcomes, achieving superior area under curve (AUC) values across validation, testing, and in‐house cohorts. Strikingly, FSS consistently outperforms established signatures in predictive robustness across diverse cancer subtypes. From an integrative analysis of 17 CRISPR/Cas9 libraries, CDC6 emerges as a pivotal biomarker for pan‐cancer ICI response and prognostic stratification. Mechanistically, experimental evidence reveals that CDC6 in tumor cells orchestrates fibroblast senescence via TGF‐β1 secretion and oxidative stress, subsequently reprogramming the tumor microenvironment and modulating ICI response. These findings underscore the translational potential of targeting fibroblast senescence as a novel therapeutic strategy to mitigate immune resistance and enhance antitumor efficacy.
Targeting Metabolic Adaptation of Colorectal Cancer with Vanadium‐Doped Nanosystem to Enhance Chemotherapy and Immunotherapy
Authors: Cheng Qian , Chen Yuzhe , Zou Danyi , Li Qilin , Shi Xiaolei , Qin Qushuhua , Liu Miaodeng , Wang Lin , Wang Zheng 
Published: December 2024

AbstractThe anti‐tumor efficacy of current pharmacotherapy is severely hampered due to the adaptive evolution of tumors, urgently needing effective therapeutic strategies capable of breaking such adaptability. Metabolic reprogramming, as an adaptive survival mechanism, is closely related to therapy resistance of tumors. Colorectal cancer (CRC) cells exhibit a high energy dependency that is sustained by an adaptive metabolic conversion between glucose and glutamine, helping tumor cells to withstand nutrient‐deficient microenvironments and various treatments. We discover that transition metal vanadium (V) effectively inhibits glucose metabolism in CRC and synergizes with glutaminase inhibitors (BPTES) to disrupt CRC's energy dependency. Thus, a dual energy metabolism suppression nanosystem (VSi‐BP@HA) is engineered by loading BPTES into V‐doped hollow mesoporous silica nanoparticles. This nanosystem effectively dampens CRC energy metabolism, eradicating 33% of tumors in mice. Strikingly, the cell biological and preclinical model datasets provide compelling evidence showing that VSi‐BP@HA not only reverses CRC cells chemo‐resistance but also drastically potentiates anti‐PD1 immunotherapy. Therefore, this nanosystem provides not only a promising approach to suppress CRC, but also a potential adjunct tool for enhancing chemotherapy and immunotherapy.
Intestinal flora composition and fecal metabolic phenotype in elderly patients with sleep disorders combined with type 2 diabetes
Authors: Yin Zhuohao , Xie Huaze , Liu Fuyuan , Kong Xue , Chen Wei , Gong Yangfan , Ge Wei 
Published: December 2024

AbstractObjectivesThis study aimed to determine whether type 2 diabetes (T2D) is an independent risk factor for sleep disorders in the elderly and explore the possible intestinal flora factors of sleep disorders combined with T2D in this population.MethodsAll hospitalized patients with sleep disorders aged ≥65 years between June and November 2023 were retrospectively analyzed, and they were divided into a sleep disorder group (n = 134) and a control group (n = 109). The logistic regression method was utilized to clarify the causal relationship between T2D and sleep disorders. For stool analyses, 42 patients were randomly extracted, which included the control group (n = 14), diabetes group (n = 14), and elderly patients with sleep disorders combined with the T2D group (ESdD) (n = 14). The composition feature of intestinal flora and metabolomics in the ESdD group was described through high‐throughput 16S rDNA sequencing and nontargeted analysis based on liquid chromatography–mass spectrometry.ResultsGender, body mass index (BMI), T2D, intestinal discomfort, and anxiety depression were independent risk factors for sleep disorders in the elderly. Notably, older individuals with T2D were 3.3 times more likely to experience sleep disorders than normal individuals. Compared with the control group, the ESdD group had decreased relative abundance of Barnesiella and Marvinbryantia, with 47 metabolites upregulated and 53 metabolites downregulated. The ESdD group showed a decrease in Lachnospiraceae_UCG_010, with 62 metabolites upregulated and 43 metabolites downregulated, compared with the diabetes group.ConclusionsDiabetes is an independent risk factor for sleep disorders in the elderly patients. Variations in intestinal flora and metabolism significantly influence the onset and progression of the ESdD group.
Enhancing Microdomain Consistency in Polymer Electrolytes towards Sustainable Lithium Batteries
Authors: Feng Yang , Fan Yanpeng , Zhao Lingfei , Yu Jiangtao , Liao Yaqi , Zhang Tongrui , Zhang Ruochen , Zhu Haitao , Sun Xingwei , Hu Zhe , Zhang Kai , Chen Jun 
Published: December 2024

AbstractPolymer electrolytes incorporated with fillers possess immense potential for constructing the fast and selective Li+ conduction. However, the inhomogeneous distribution of the fillers usually deteriorates the microdomain consistency of the electrolytes, resulting in uneven Li+ flux, and unstable electrode‐electrolyte interfaces. Herein, we formulate a solution‐process chemistry to in situ construct gel polymer electrolytes (GPEs) with well‐dispersed metal–organic frameworks (MOFs), leading to a uniform microdomain structure. Through the integration of X‐ray computed tomography analyses and theoretical simulations, our research identifies that the improvement of microdomain consistency in GPEs is beneficial for enhancing its mechanical strength, homogenizing ionic/electronic field distribution and upgrading the interface stability with the elctrodes. Moreover, consistently spread MOFs bind effectively with Lewis‐base anions of Li salts, enhancing Li+ kinetics. Owing to these advantages, the developed GPEs achieve a high conductivity of 1.51 mS cm−1 and a Li+ transference number of 0.66, resulting in exceptional cyclability of lithium metal electrodes (over 1800 hours). Additionally, the solid‐state NCM811//Li pouch batteries exhibit an impressive capacity retention of 94.2 % over 200 cycles with an N/P ratio of 1.69. This study emphasizes the significant impact of microdomain structural chemistry on the advancement of solid‐state batteries.
Unlocking Mesoscopic Disorder in Graphitic Carbon with Spectroelectrochemistry
Authors: Papadopoulos Ry , Masters Benjamin , Kundu Arpan , Maldonado Nicholas , Filatov Alexander S. , Liu Yuzi , Kim Taemin , Galli Giulia , Wuttig Anna 
Published: December 2024

AbstractIntrinsic structural and oxidic defects activate graphitic carbon electrodes towards electrochemical reactions underpinning energy conversion and storage technologies. Yet, these defects can also disrupt the long‐range and periodic arrangement of carbon atoms, thus, the characterization of graphitic carbon electrodes necessitates in‐situ atomistic differentiation of graphitic regions from mesoscopic bulk disorder. Here, we leverage the combined techniques of in‐situ attenuated total reflectance infrared spectroscopy and first‐principles calculations to reveal that graphitic carbon electrodes exhibit electric‐field dependent infrared activity that is sensitive to the bulk mesoscopic intrinsic disorder. With this platform, we identify graphitic regions from amorphous domains by discovering that they demonstrate opposing electric‐field‐dependent infrared activity under electrochemical conditions. Our work provides a roadmap for identifying mesoscopic disorder in bulk carbon materials under potential bias.
Inverting Methanol Dehydrogenation Selectivity by Crowding Atomic Ni Species over α‐MoC Catalysts
Authors: Ge Yuzhen , Gao Zirui , Xu Yao , Xu Ming , Qin Xuetao , Peng Mi , Wang Shuai , Gao Rui , Zhou Wu , Ma Ding 
Published: December 2024

AbstractMetal carbides with earth‐abundant elements are widely regarded as promising alternatives to noble metal catalysts. Although comparable catalytic performances have been observed for metal carbides in several types of reactions, precise control of reaction pathways on them remains a formidable challenge, partially due to strong adsorption of reactants or intermediates. In this study, we show that bimolecular dehydrogenation of methanol to methyl formate and H2 is kinetically favored on bare α‐MoC catalysts, while monomolecular dehydrogenation to CO and H2 becomes the dominant pathway when α‐MoC is decorated with crowding atomic Ni species. Under optimal conditions, excellent selectivities of the target products (>90 %) were achieved in both cases, with unprecedented production rates of methyl formate and H2 for the former and latter mechanisms, respectively. Kinetic, spectroscopic, and computational assessments were integrated to clarify the mechanism driving this remarkable selectivity inversion. Isolated Ni sites bound to α‐MoC exhibit superior dehydrogenation activity, which promotes complete cleavage of C−H bonds in methanol‐derived intermediates rather than the C−O coupling between them. Our study offers an effective approach to modulating the selectivity of carbide‐based catalysts in alcohol dehydrogenation towards different target products.
Towards Rational Design of Confined Catalysis in Carbon Nanotube by Machine Learning and Grand Canonical Monte Carlo Simulations
Authors: Yang Chenyu , Fu Xiaoyan , Luan Dong , Xiao Jianping 
Published: December 2024

AbstractThe microenvironment is recognized to be as crucial as active sites in heterogeneous catalysis. It was found that the catalytic activity of a set of chemical reactions can be significantly influenced by the confined space of carbon nanotubes (CNTs), with some reactions showing superior activity, while others experience a negative impact. The rational design of confined catalysis must rely on the accurate insights of confined microenvironment. However, the structural complexity of confined catalysts and the interaction with microenvironment hinders the deciphering of chemical origins behind experiments. In this work, Grand‐canonical Monte Carlo (GCMC) simulations are conducted for confined catalysis in CNTs at various reaction atmospheres, accelerated by machine learning potentials. The statistical outcomes of GCMC simulations corroborate a general feature that the electronic interaction (binding energy) inside CNTs is weaker than outside cases. By using Random Forest (RF) model, we ascertain that the shortening of the bond lengths of catalysts within the confined space is the dominant factor, resulting in the weakened binding energy and the downshift of the d‐band center. Using the bond length variation as a simplified descriptor, our microkinetic models successfully reproduced the seemingly contradictive experiments, namely, the observed enhancement and suppression for the same reaction.
Reinforcing Coverage of Self‐assembled Monomolecular Layers for Inverted Perovskite Solar Cells with Efficiency of 25.70 %
Authors: Zhang Xiwen , Wang Yang , Zhang Kun , Tao Mingquan , Guo Haodan , Guo Lutong , Song Zhaofei , Wen Jinxu , Yang Yongrui , Hou Yuqing , Song Yanlin 
Published: December 2024

AbstractSelf‐assembled monolayers (SAM) as hole transport layers have been widely used in high‐efficiency inverted perovskite solar cells (PSCs) exceeded 26 %. However, the poor coverage and non‐uniform distribution on the substrate of SAM further restrict the improvement of device performance. Herein, we utilize the mixed SAM strategy via the MeO‐2PACz along with perfluorotripropylamine (FC‐3283) to improve the SAM coverage, aiming to accelerate the carrier transport, promote the perovskite growth, regulate the surface energy levels and suppress the nonradiative recombination. The champion device with the mixed‐SAM achieves an efficiency of 25.70 % (certified efficiency of 25.6 %) with long‐term stability (maintained the initial efficiency of 90 % after 1000 h and 180 h under ISOS‐L‐1 and ISOS‐L‐2).
Preparation of Polyvinyl Alcohol/Carboxymethyl Cellulose Composite Loaded With Chromatin for the Efficient Adsorption of Dibenz[a,h]Anthracene From Aqueous Solutions
Authors: Hu Baopeng , Li Junsheng , Huang Guoxia , Ma Ji , Yan Liujuan 
Published: December 2024

ABSTRACTIn this study, to solve the problems of water solubility and difficulty in separation of chromatin after treatment with dibenz[a,h]anthracene (DBA) contaminants, we successfully prepared a chromatin‐based composite for the efficient adsorption of DBA from pollutants. The fluorescence microscopy images and SEM images showed that the composite had dense and porous morphology characteristics, which not only effectively improved the aggregation of chromatin but also showed good adsorption impact. FTIR, TGA, and XRD analyses revealed that chromatin was evenly distributed throughout the composite and formed effective physical crosslinks. Its DBA adsorption efficiency could exceed 93.6%, and its DBA adsorption amount was 0.015 mg·g−1. The results of the adsorption isotherm and adsorption kinetics demonstrated that the adsorption of DBA by the composite followed the pseudo‐second‐order kinetic model (0.9913 ≤ R2 ≤ 0.9970) and Langmuir isotherm model (0.9930 ≤ R2 ≤ 0.9982). The results of adsorption thermodynamics indicated that the adsorption process was spontaneous (ΔG < 0). This work provided a new idea and reference for removing DBA from pollutants.