bluuebunny/crossref_metadata_2025_split huggingface dataset:
Investigation of Active Compounds of Brucea Javanica In Treating Hypertension Using A Network Pharmacology‐Based Analysis Combined with Homology Modeling, Molecular Docking and Molecular Dynamics Simulation
Authors: Arwansyah Arwansyah , Arif Abdur Rahman , Ramli Irwan , Hasrianti Hasrianti , Kurniawan Isman , Ambarsari Laksmi , Sumaryada Tony Ibnu , Taiyeb Mushawwir 
Published: January 2022

AbstractHypertension is a disease that can increase the risk of stroke, cardiovascular, and heart failure. In this letter, we investigated the potency of active compounds of Brucea javanica (BJ) in treating hypertension by using network pharmacology combined with several in silico approaches, including molecular docking, homology modeling and molecular dynamics (MD) simulations. Twenty protein targets at the intersection of BJ and hypertension were identified by using network pharmacology. We found that peroxisome proliferator‐activated receptor gamma (PPARG) was the first‐degree rank that might strongly connect with the disease. Therefore, the tertiary structure of PPARG, generated using homology modeling, was assigned as a receptor. In docking analysis, two ligands, i. e., Javanicin and Yadanziolide A, could be potential inhibitors for PPARG due to the higher binding energy score than the control (Hydrochlorothiazide). To confirm the stability of the ligand‐receptor complex in water solvent, MD simulation was performed. We found that complexes 1 and 2 reached stable structures during the simulation indicated by no significant fluctuation in the validation parameters. Furthermore, based on the binding energies calculated by Molecular Mechanics‐Generalized Born Surface Area (MM‐GBSA), we confirm that the ligands of these complexes strongly bind to the catalytic site of the receptor. This points out the potency of these complexes as promising drugs against hypertension targeting PPARG.
An Overview of the Synthesis of Biologically Active Cyclodepsipeptides
Authors: Farah Harra Ismi , Supratman Unang , Hidayat Ace Tatang , Maharani Rani 
Published: January 2022

AbstractCyclodepsipeptide are a class of natural cyclic peptides that have a wide range of biological activities, hence the potential to be developed as new drug candidates. Cyclodpesipeptides comprise a backbone of amide bonds and at least one ester moiety, thus are complex and challenging to synthesis. Generally, cyclodepsipeptides are synthesised via solid‐phase peptide synthesis, solution‐phase or a combination of solid and solution‐phase. Currently, solid‐phase peptide synthesis is more in demand, but it also has several challenges in its application especially for the cyclodepsipeptide that contains N‐methylated residues, as well as solution‐phase peptide synthesis tends to have a longer reaction step. Therefore, the combination of solid and solution‐phase peptide synthesis is a better alternative. This review discusses the synthetic strategies for cyclodepsipeptides including the preparation of precursor and macrocyclization.
Synthesis of a Two‐Dimensional MXene Modified by Chloroacetic Acid and Its Adsorption of Uranium
Authors: Xie Lan , Yan Jia , Liu Zhen , Wen Huixiang , Liu Pengfei , Liu Huijun 
Published: January 2022

AbstractAs nuclear energy industry develops, uranium plays an important role as the main raw material of nuclear reactor, but it inevitably produces more and more nuclear waste. MXenes are a promising material for the treatment of nuclear waste, but it remains a challenge to address the stacking and oxidability of materials for the treatment of nuclear waste. In this study, carboxyl groups were connected to the surface of Ti3C2Tx, which improved the interlayer distance and adsorption capacity for uranium of the material. Characterization methods including XRD, FT‐IR, BET, SEM and TG were used to analyze the material, which confirmed the successful synthesis of the materials. Under the conditions of pH 5.0, C0=80 mg L−1, T=308 K, the maximum adsorption quantity of C‐TC material for uranium reached 165.43 mg g−1. The adsorption reaction of uranium conformed to the quasi‐second‐order kinetic model and Langmuir isotherm model, belonged to chemical monolayer adsorption. This research provided an effective strategy for the modification of MXene nanosheets and a new option for the treatment of nuclear waste.
Quest for Zinc Methoxyisoporphyrin Molecules: Experimental and Theoretical Studies
Authors: Borah Karishma Devi , Yamang Hano , Singh N. Ghanashyam , Bhuyan Jagannath 
Published: January 2022

AbstractThis study describes the synthesis, characterization and theoretical studies of two new zinc isoporphyrin compounds, [5‐(methoxy)‐5,10,15,20‐tetrakis(4‐hydroxy)‐5,15H‐porphinato]zinc(II) 1 b, and [5‐(methoxy)‐5,10,15,20‐tetrakis(4‐methyl)‐5,15H‐porphinato]zinc(II) 2 b. Meso‐tetra(4‐hydroxyphenyl)zinc porphyrin, [ZnT(4‐OH)PP], 1 a and, meso‐tetra(4‐methylphenyl)zinc porphyrin, [ZnT(4‐CH3)PP] 2 a were used as a parent porphyrins to synthesize the respective isoporphyrin complexes in the presence of ceric ammonium nitrate (CAN) in methanol medium. The synthesized isoporphyrin compounds are characterized using all standard spectroscopic techniques like UV‐Visible, IR, 1HNMR, and ESI‐Mass spectrometric method. Theoretical calculations at the DFT level was performed to understand the properties and reactivity of the isoporphyrins. To get some insight into the mechanism of isoporphyrin formation via zinc porphyrin dication, the geometry of zinc porphyrin dication [ZnT(4‐OH)PP]++ was optimized and the distribution of Mulliken charge in the dication ring was calculated. The higher positive charge at the meso C‐atoms of the zinc porphyrin dication with respect to other ring carbon atoms supports the proposed nucleophilic attack at the meso carbon of the dication. The DFT calculations studied here is suitable to understand the mechanism of formation of isoporphyrins in the presence of nucleophiles, unique electronic spectra, and redox properties of isoporphyrins.
Stereoselective Formal Synthesis of Platencin
Authors: Hsu Day‐Shin , Hwang Tai‐Yun 
Published: January 2022

AbstractA stereoselective formal synthesis of platencin was accomplished from bromophenol 8 in eleven synthetic steps with 6 % overall yield. The intramolecular Diels‐Alder reaction of masked o‐benzoquinone, intramolecular aldol condensation, and stereoselective hydrogenation were the key steps in the construction of the tricyclic core of platencin.
Ultrastable Anion Catechol Frameworks (ACFs) of Pentiptycene‐based Quad(catechol) Through Decavalent Hydrogen Bond
Authors: Yang Pan , He Lin , Wang Youfu 
Published: January 2022

AbstractAnion coordination are silimar with metal coordination to direct the formation of ordered structures from samll building blocks through hydrogen bonds. However, the diversity and stablity of the reported anion coordinaion frameworks (ACFs) are limited. Herein, we designed and synthesized a new shape‐persistent catechol ligand, azazcene‐bridged pentiptycene with four catechol moieties, compound 1. The compound 1 with four catechol moieties as hydrogen bond donors and four nitrogen atoms as hydrogen bond acceptors will form more hydrogen bonds with anion ions or compound 1 itself to boost the development of anion catechol frameworks (ACFs). The obtained crystalline ACF possesses staggered hexagonal pores through decavalent hydrogen bond and exhibits excellent thermal and water stability in harsh conditions.
Building Homogenous Li2TiO3 Coating Layer on Primary Particles to Stabilize Li‐Rich Mn‐Based Cathode Materials
Authors: Liu Jiuding , Wu Zhonghan , Yu Meng , Hu Honglu , Zhang Yudong , Zhang Kai , Du Zexue , Cheng Fangyi , Chen Jun 
Published: January 2022

AbstractLi‐rich Mn‐based oxides (LRMOs) are promising cathode materials for next‐generation lithium‐ion batteries (LIBs) with high specific energy (≈900 Wh kg−1) because of anionic redox contribution. However, LRMOs suffer from issues such as irreversible release of lattice oxygen, transition metal (TM) dissolution, and parasitic cathode–electrolyte reactions. Herein, a facile, scalable route to build homogenous and ultrathin Li2TiO3 (LTO) coating layer on the primary particles of LRMO through molten salt (LiCl) assisted solid–liquid reaction between TiO2 and Li1.08Mn0.54Co0.13Ni0.13O2 is reported. The prepared LTO‐coated Li1.08Mn0.54Co0.13Ni0.13O2 (LTO@LRMO) exhibits 99.7% capacity retention and 95.3% voltage retention over 125 cycles at 0.2 C, significantly outperforming uncoated LRMO. Combined characterizations of differential electrochemical mass spectrometry, in situ X‐ray diffraction, and ex situ X‐ray photoelectron spectroscopy evidence significantly suppressed oxygen release, phase transition, and interfacial reactions. Further analysis of cycled electrodes reveals that the LTO coating layer inhibits TM dissolution and prevents the lithium anode from TM crossover effect. This study expands the primary particle coating strategy to upgrade LRMO cathode materials for advanced LIBs.
In Situ Atomic‐Scale Observation of Monolayer MoS2 Devices under High‐Voltage Biasing via Transmission Electron Microscopy
Authors: Tseng Yi‐Tang , Lu Li‐Syuan , Shen Fang‐Chun , Wang Che‐Hung , Sung Hsin‐Ya , Chang Wen‐Hao , Wu Wen‐Wei 
Published: January 2022

Abstract2D materials have great potential for not only device scaling but also various applications. To prompt the development of 2D electronics and optoelectronics, a better understanding of the limitation of materials is essential. Material failure caused by bias can lead to variations in device behavior and even electrical breakdown. In this study, the structural evolution of monolayer MoS2 with high bias is revealed via in situ transmission electron microscopy at the atomic scale. The biasing process is recorded and studied with the aid of aberration‐corrected scanning transmission electron microscopy. The effects of electron beam irradiation and biasing are also discussed through the combination of experiments and theory. It is found that the Mo nanoclusters result from disintegration of MoS2 and sulfur depletion, which are induced by Joule heating. The thermal stress can also damage the MoS2 layer and form long cracks in both in situ and ex situ biasing cases. Investigation of the results obtained with different applied voltages helps to further verify the mechanism of evolution and provide a comprehensive study of the function of biasing.
Silencing Gene‐Engineered Injectable Hydrogel Microsphere for Regulation of Extracellular Matrix Metabolism Balance
Authors: Chang Hongze , Cai Feng , Zhang Yan , Jiang Mingwei , Yang Xiaolong , Qi Jin , Wang Lei , Deng Lianfu , Cui Wenguo , Liu Xiaodong 
Published: January 2022

AbstractExtracellular matrix (ECM) metabolism balance is essential for maintaining tissue structure and function. However, the complex crosstalk between the ECM, resident cellular, and tissue microenvironment makes long‐term maintenance of ECM metabolism balance in an abnormal microenvironment difficult to achieve. Herein, an injectable circRNA silencing‐hydrogel microsphere (psh‐circSTC2‐lipo@MS) is constructed by grafting circSTC2 silencing genes‐loaded 1,2‐dioleoyl‐3‐trimethylammonium‐propane/cholesterol/1,2‐dioleoyl‐sn‐glycero‐3‐phosphoethanolamine (DOTAP/Chol/DOPE) cationic liposomes on methacrylated hyaluronic acid (HAMA) microspheres via amide bonds, which could silence pathological genes in nucleus pulposus (NP) cells to regulate ECM metabolism balance in the nutrient‐restricted microenvironment, thereby inhibiting intervertebral disc (IVD) degeneration. HAMA microspheres prepared by microfluidics displayed good degradability, swellability, and injectability. And lipoplexes can be efficiently loaded and released for 27 d through chemical grafting. Cocultured under nutrient‐restricted conditions for 72 h, psh‐circSTC2‐lipo@MS significantly promotes the synthesis of ECM‐related proteins and inhibits the secretion of ECM catabolism‐related proteases in NP cells. In the rat IVD nutrient‐restricted model, local injection of psh‐circSTC2‐lipo@MS promotes ECM synthesis and restored NP tissue after 8 weeks. In summary, this study confirms that psh‐circSTC2‐lipo@MS as a safe and controllable targeted gene delivery system has great potential in regulating the ECM metabolism balance under an abnormal microenvironment.
Biomineralized Mesocrystal KCl Microreactor for Solid‐State Synthesis of Non‐Oxide Nanomaterials
Authors: Du Yongxu , Liu Wei , Fan Hongguang , Dong Tiantian , Jin Yongcheng , Liu Shuang , Li Mingzhu , Hu Maofeng , Duan Zhipeng 
Published: January 2022

AbstractInspired by natural biomineralization, a biomineralized microreactor with a mesocrystal KCl shell (BM‐KCl‐MMs) is made by a facile freezing dry process, exhibiting a good availability for high‐temperature solid‐state synthesis of nanomaterials. Benefiting from the good thermal stability, stiffness, and mechanical strength of KCl mesocrystal shells, the employment of BM‐KCl‐MMs in the transition metal (TM)–S–Se system not only realizes for the first time, the production of TMSxSe2−x/C nanocomposites in air atmosphere, but also reaches a high reagent‐utilization and high yield, as well as minimum wastes. More importantly, based on the soaking effect of the KCl shells, the resultant stable reaction microenvironment inside endows the microreactors with a well‐controlled synthesis of nanomaterials with very even size, uniform dispersion, and novel functionalities. As one example, the as‐prepared MoSxSe2−x/C composites as the electrodes of K‐ion batteries and K‐ion hybrid supercapacitors deliver the state of the art cycling capability of 248 mAh g−1 at 2 A g−1 after 5000 cycles and an 87.1% capacity retention at 5.0 A g−1 after 20 000 cycles, respectively, demonstrating a significant potential of BM‐KCl‐MMs on design and synthesis of novel functional nanomaterials.
DNA Origami Calibrators for Counting Fluorophores on Single Particles by Flow Cytometry
Authors: Selnihhin Denis , Mortensen Kim I. , Larsen Jannik B. , Simonsen Jens B. , Pedersen Finn Skou 
Published: January 2022

AbstractFlow cytometry (FCM) is a high‐throughput fluorescence‐based technique for multiparameter analysis of individual particles, including cells and nanoparticles. Currently, however, FCM does in many cases not permit proper counting of fluorophore‐tagged markers on individual particles, due to a lack of tools for translating FCM output intensities into accurate numbers of fluorophores. This lack hinders derivation of detailed biologic information and comparison of data between experiments with FCM. To address this technological void, the authors here use DNA nanotechnology to design and construct barrel‐shaped DNA‐origami nanobeads for fluorescence/antigen quantification in FCM. Each bead contains a specific number of calibrator fluorophores and a fluorescent trigger domain with an alternative fluorophore for proper detection in FCM. Using electron microscopy, single‐particle fluorescence microscopy, and FCM, the design of each particle is verified. To validate that the DNA bead‐based FCM calibration enabled the authors to determine the number of antigens on a biological particle, the uniform and well‐characterized murine leukemia virus (MLV) is studied. 48 ± 11 envelope surface protein (Env) trimers per MLV is obtained, which is consistent with reported numbers that relied on low‐throughput imaging. Thus, the authors’ DNA‐beads should accelerate quantitative studies of the biology of individual particles with FCM.
Phylogenomics and a revised tribal classification of subfamily Dipterocarpoideae (Dipterocarpaceae)
Authors: Cvetković Tijana , Hinsinger Damien D. , Thomas Daniel C. , Wieringa Jan J. , Velautham Elango , Strijk Joeri S. 
Published: January 2022

AbstractDipterocarpoideae, the largest subfamily in the Meranti family (Dipterocarpaceae) are an ecologically dominant group of trees throughout much of wet tropical Asia. Increasing anthropogenic pressures on this economically important tree family make it essential to resolve their complex evolutionary relationships and understand the distribution of genetic diversity throughout the family and distribution range. Dipterocarpaceae have been the focal group in a wide range of studies, owing to their economic value, importance in historical biogeography and key role in the evolution of the Asian tropical forest biome. Despite this, persistent taxonomic and evolutionary questions remain, ranging from questions on the geographic origin, sequence of dispersal and the identification of diagnostic characters to circumscribe proper evolutionary groups. Here we present a comprehensive phylogenomic hypothesis for Dipterocarpoideae, based on the analyses of plastome and nuclear cistron (NRC) data, and provide an in‐depth review on the validity of morphological characters underlying the new tribal classification proposed here for the subfamily. Phylogenomic relationships were inferred using maximum likelihood and Bayesian approaches. Estimates of origin and onset of diversification in major clades and lineages were reconstructed using plastome, nuclear and combined datasets. Results of the separate and combined genomic datasets partly corroborate elements of previous classification systems (with improved support at all levels for major clades) but provide strong support for revising the tribal classification of the subfamily into four main clades: Dipterocarpeae (Dipterocarpus), Dryobalanopseae (Dryobalanops), Shoreeae (Hopea,Neobalanocarpus,Parashorea, and all parts of a polyphyleticShorea) and Vaterieae (including all other presently accepted Dipterocarpoideae genera). Multi‐fossil‐dated divergence time estimation suggests Vaterieae first originated in the Late Cretaceous, followed by Dipterocarpeae, with subsequent rise of the Dryobalanopseae and Shoreeae in the Eocene. Diversification of all tribes commenced before the Early Miocene. Our results provide strong support for the position ofNeobalanocarpus heimii,Parashoreaand (sub‐)sections of the generaAnisoptera,Hopea,ShoreaandVatica. Hypotheses on the origin ofNeobalanocarpus heimiiby intergeneric hybridisation betweenAnthoshorea(maternally inherited) andHopea(paternally inherited) species were corroborated. Finally, our study provides support for future revisionary changes: (1) the elevation to generic rank of sections inShorea; and (2) revising the infrageneric classification ofHopeaas all (sub‐)sections were recovered as not monophyletic.
Traditional Chinese medicine formula T33 inhibits the proliferation of human colorectal cancer cells by inducing autophagy
Authors: Liu Yu‐Te , Tzang Bor‐Show , Yow JiaLe , Chiang Yi‐Hsuan , Huang Chih‐Yang , Hsu Tsai‐Ching 
Published: January 2022

AbstractColorectal cancer (CRC) is a leading cause of cancer‐related death globally. Although surgery is still the major method for CRC therapy, the adoption of alternative treatments, such as traditional Chinese medicine (TCM), for CRC treatment is increasing. Our previous study has indicated the anti‐breast cancer activity of T33 (a TCM formula). Interestingly, a major ingredient in T33, Baishao (Paeoniae Radix Alba), was reported to have antiproliferative effects on CRC cells. Therefore, this study further validated the influences of T33 on HT‐29 and Caco2 cells both in vitro and in vivo. Viability and migration assays were performed to analyze the influences of T33 on proliferation and migratory activity of HT‐29 and Caco2 cells. Immunofluorescence (IF) staining and immunoblotting were performed to confirm T33‐induced autophagy in HT‐29 and Caco2 cells. Xenograft HT‐29 tumors were generated to test the effects of T33 in vivo. Significantly reduced survival and migratory activity were observed in both HT‐29 and Caco2 cells treated with T33 along with apparently increased LC3‐II protein. Significantly decreased p62/SQSTM1 protein, increased LC3‐II/LC3‐I ratio, and elevated amounts of Atg7, Atg5, and Beclin‐1 proteins were detected in both HT‐29 and Caco2 cells treated with T33. Moreover, the volume of xenograft HT‐29 tumors was significantly lower in mice receiving 200 or 600 mg/kg T33 than in control‐treated mice. These findings indicate that T33 exerts anti‐CRC activity by inducing autophagy and suggest the potential of T33 for CRC treatment.
Video Game Experiential Marketing in Tourism: Designing for Experiences
Authors: Rainoldi Mattia , Van den Winckel Arne , Yu Joanne , Neuhofer Barbara 
Published: January 2022

AbstractWhile film and television have a long tradition in tourism marketing, the potential of video games is overlooked. This study unlocks a novel era of marketing by investigating the interplay between experiential factors and in-game experiences, and how they may contribute to one’s intention to visit in-game destinations. By taking Assassin’s Creed Odyssey as the study context, game world dynamics, level of immersion, level of freedom, connection to characters, and sense of realism are identified as the five pillars that shape gaming experiences. Drawing upon experience design, this study lays the groundwork for emerging marketing opportunities using video games for tourism and contributes to the broader field of media-induced tourism literature.
Analysis of Instagram Users’ Movement Pattern by Cluster Analysis and Association Rule Mining
Authors: Wang Zehui , Koroll Luca , Höpken Wolfram , Fuchs Matthias 
Published: January 2022

AbstractUnderstanding the characteristics of tourists’ movements is essential for tourism destination management. With advances in information and communication technology, more and more people are willing to upload photos and videos to various social media platforms while traveling. These openly available media data is gaining increasing attention in the field of movement pattern mining as a new data source. In this study, uploaded images and their geographic information within Lake Constance region, Germany were collected and through clustering analysis, a state-of-the-art k-means with noise removal algorithm was compared with the commonly used DBCSCAN on Instagram dataset. Finally, association rules between popular attractions at region-level and city-level were mined respectively. Results show that social media data like Instagram constitute a valuable input to analyse tourists’ movement patterns as input to decision support and destination management.
The Usage of Emoji in Tourism-Related Instagram Posts: Suggestions from a Marketing Perspective
Authors: Distel Viktoria , Egger Roman , Petrovic Ugljesa , Phan Viet Linh , Wiesinger Simon 
Published: January 2022

AbstractThe relevance of emoji in social media marketing has attracted tremendous interest from academics and marketing professionals alike ever since emoji became a fixed component in user-to-user and business-to-user communication on online platforms such as Instagram and Facebook. Using a quantitative research approach in the form of a self-administered online survey in an experimental setting, the purpose of this study is to investigate what type of emoji positively impacts consumer behaviour, purchase intention, and user interaction in tourism-related Instagram posts. This research is novel in that it bridges the usage of emoji in the context of social media and tourism. The findings support tourism managers in the practical use of emoji for social media marketing campaigns on Instagram and show that (positive) face emoji evoke more positive emotions than non-face emoji.