bluuebunny/crossref_metadata_2025_split huggingface dataset:
Numerical modelling of the interaction between dialysis catheter, vascular vessel and blood considering elastic structural deformation
Authors: Chen Zihan , Zheng Qijun , Tong Zhenbo , Huang Xianchen , Yu Aibing 
Published: March 2024

AbstractThe dialysis catheter indwelling in human bodies has a high risk of inducing thrombus and stenosis. Biomechanical research showed that such physiological complications are triggered by the wall shear stress of the vascular vessel. This study aimed to assess the impact of CVC implantation on central venous haemodynamics and the potential alterations in the haemodynamic environment related to thrombus development. The SVC structure was built from the images from computed tomography. The blood flow was calculated using the Carreau model, and the fluid domain was determined by CFD. The vascular wall and the CVC were computed using FEA. The elastic interaction between the vessel wall and the flow field was considered using FSI simulation. With consideration of the effect of coupling, it was shown that the catheter vibrated in the vascular systems due to the periodic variation of blood pressure, with an amplitude of up to 10% of the vessel width. Spiral flow was observed along the catheter after CVC indwelling, and recirculation flow appeared near the catheter tip. High OSI and WSS regions occurred at the catheter tip and the vascular junction. The arterial lumen tip had a larger effect on the WSS and OSI values on the vascular wall. Considering FSI simulation, the movement of the catheter inside the blood flow was simulated in the deformable vessel. After CVC indwelling, spiral flow and recirculation flow were observed near the regions with high WSS and OSI values.
CXCL10 and its receptor in patients with chronic hepatitis B and their ability to predict HBeAg seroconversion during antiviral treatment with TDF
Authors: Yang Jiezuan , Xu Shaoyan , Cheng Jinlin , Yin Xuying , Yan Dong , Li Xuefen 
Published: March 2024

AbstractThe serum chemokine C‐X‐C motif ligand‐10 (CXCL10) and its unique receptor (CXCR3) may predict the prognosis of patients with chronic hepatitis B (CHB) treated with tenofovir disoproxil fumarate (TDF). Nevertheless, there are few reports on the profile of CXCL10 and CXCR3 and their clinical application in HBeAg (+) CHB patients during TDF antiviral therapy. CXCL10 and CXCR3 were determined in 118 CHB patients naively treated with TDF for at least 96 weeks at baseline and at treatment weeks 12 and 24. In addition, gene set enrichment analysis was used to examine the associated dataset from Gene Expression Omnibus and explore the gene sets associated with HBeAg seroconversion (SC). The change of CXCL10 (ΔCXCL10, baseline to 48‐week TDF treatment) and CXCR3 (ΔCXCR3) is closely related to the possibility of HBeAg SC of CHB patients under TDF treatment. Immunohistochemical analysis of CXCL10/CXCR3 protein in liver tissue shows that there is a significant difference between paired liver biopsy samples taken before and after 96 weeks of successful TDF treatment of CHB patients (11 pairs) but no significance for unsuccessful TDF treatment (14 pairs). Multivariate Cox analysis suggests that the ΔCXCL10 is an independent predictive indicator of HBeAg SC, and the area under the receiver operating characteristic curve of the ΔCXCL10 in CHB patients is 0.8867 (p < 0.0001). Our results suggest that a lower descending CXCL10 level is associated with an increased probability of HBeAg SC of CHB patients during TDF therapy. Moreover, liver tissue CXCL10 might be involved in the immunological process of HBeAg SC.
Flexible metasurface for improving brain imaging at 7T
Authors: Koloskov Vladislav , Brink Wyger M. , Webb Andrew G. , Shchelokova Alena 
Published: March 2024

AbstractPurposeUltra‐high field MRI offers unprecedented detail for noninvasive visualization of the human brain. However, brain imaging is challenging at 7T due to the B field inhomogeneity, which results in signal intensity drops in temporal lobes and a bright region in the brain center. This study aims to evaluate using a metasurface to improve brain imaging at 7T and simplify the investigative workflow.MethodsTwo flexible metasurfaces comprising a periodic structure of copper strips and parallel‐plate capacitive elements printed on an ultra‐thin substrate were optimized for brain imaging and implemented via PCB. We considered two setups: (1) two metasurfaces located near the temporal lobes and (2) one metasurface placed near the occipital lobe. The effect of metasurface placement on the transmit efficiency and specific absorption rate was evaluated via electromagnetic simulation studies with voxelized models. In addition, their impact on signal‐to‐noise ratio (SNR) and diagnostic image quality was assessed in vivo for two male and one female volunteers.ResultsPlacement of metasurfaces near the regions of interest led to an increase in homogeneity of the transmit field by 5% and 10.5% in the right temporal lobe and occipital lobe for a male subject, respectively. SAR efficiency values changed insignificantly, dropping by less than 8% for all investigated setups. In vivo studies also confirmed the numerically predicted improvement in field distribution and receive sensitivity in the desired ROI.ConclusionOptimized metasurfaces enable homogenizing transmit field distribution in the brain at 7T. The proposed lightweight and flexible structure can potentially provide MR examination with higher diagnostic value images.
Fabrication and lithium storage performances of a composite of tin disulfide and ordered mesoporous carbon
Authors: Hang Le Thi Thu , Thuy Hoang Thi Bich , Dung Dang Viet Anh , Dung Dang Trung 
Published: March 2024

AbstractSnS2 has been investigated as anode material for lithium ion batteries. To obtain anode material having high capacity and long‐term lifespan, in the present work, a nanostructured composite comprising SnS2 nanosheets and CMK‐3 ordered mesoporous carbon has been designed. The CMK‐3/SnS2 composite is fabricated via incipient wetness impregnation, followed by chemical reduction and chemical conversion in an inert gas at high temperature. The obtained composite exhibits boosted lithium storage behaviors involving high specific capacity, fast rate response and stable cyclability. At a discharge‐charge rate of 100 mA g‐1, the CMK‐3/SnS2 electrode delivers a specific capacity of 985.2 mA h g‐1 with the utilization efficiency of SnS2 present in the composite of 90.5 %. Even, after 500 cycles testing at higher discharge‐charge rates of 0.5 and 1 A g‐1, CMK‐3/SnS2 still can maintain specific capacities of 556.2 and 402.9 mA h g‐1, respectively, much higher than the theoretical specific capacity of commercialized graphite anode material. This work demonstrates considerable application potential of the CMK‐3/SnS2 anode in Li‐ion batteries.
DFT insight into Brønsted acidity in MCM‐22 zeolite by 31P NMR of adsorbed trimethylphosphine oxide
Authors: Thang Ho Viet , Quang Duong Tuan , Nam Pham Cam 
Published: March 2024

AbstractThe Brønsted acid (BA) strength plays an important role in the catalytic performance of protonic MCM‐22 zeolite. Although many studies including both theoretical calculations and experiments have been performed, it still remains somewhat unclear and needs to understand completely. By using density functional theory (DFT) calculation including dispersion contribution, DFT‐D3, the characteristics of bare protonic MCM‐22 zeolite and trimethylphosphine oxide (TMPO) adsorption complexes were optimized. The BA strength of H‐MCM‐22 zeolite was evaluated through chemical shift of 31P NMR. The calculated 31P NMR chemical shifts of adsorbed TMPO were in good agreement with those of experiment. The strength of BA sites in protonic MCM‐22 is mostly decided by the location of TMPO complexes with BA sites. The high chemical shifts (79‐85 ppm) corresponding to the high BA acid strength were observed for TMPO complexes located in 12‐membered ring supercage and the lower chemical shifts (73‐78 ppm) corresponding to lower BA strength, were due to TMPO interaction with BA sites inside supercage or in 10‐member ring crossing window or in 10‐member ring sinusoidal channels. Furthermore, the relationship between adsorption energies of TMPO with BA sites and 31P NMR chemical shift of adsorbed TMPO was also evaluated.
An efficient synthesis, characterization and docking studies of 2‐methoxy‐3‐(1‐substituted‐1H‐pyrazol‐3‐yl)quinoxalines
Authors: Rachala Muralidhar Reddy , Eppakayala Laxminarayana , Tharikoppula Giri , Maringanti Thirumala Chary 
Published: March 2024

AbstractA basic, proficient and P‐TSA catalyzed synthesis of quinoxalines beginning from ethyl 3‐methoxyquinoxaline‐2‐carboxylate in great yields is introduced. All the compounds synthesized were analyzed by spectral analysis.
Phytochemical components of Macrosolen tricolor (L.) Dans. whole plant
Authors: Hung Le Kieu , Minh Phan Nhat , Dat Bui Trong , Luan Ngo Quoc , Chi Huynh Bui Linh , Tuyen Pham Nguyen Kim , Linh Phan Hoang , Mai Tran Thi Ngoc , Tri Mai Dinh , Phat Nguyen Tan 
Published: March 2024

AbstractFrom the whole plants of Macrosolen tricolor, three phenolics, gallic acid (1), 3,3'‐di‐O‐methylellagic acid (2), 3,3'‐di‐O‐methylellagic acid 4‐O‐β‐D‐xylopyranoside (3), three flavonoids, kaempferol (4), vitexin (5), orientin (6), and two steroids, stigmast‐5‐ene 3‐O‐β‐D‐glucopyranoside (7), and stigmast‐5‐ene 3‐O‐β‐D‐(6'‐O‐margaroyl)glucopyranoside (8) were separated. Their chemical structures were illuminated by HRMS, and NMR as well as comparison with those data. Compound 6 was first reported from M. tricolor and compounds 1‐5, 7, and 8 were first isolated from genus Macrosolen.
The first phytochemical study of Elaeagnus latifolia in Vietnsam
Authors: Thao Tran Thi Phuong , Luu Nguyen Thi , Chi Nguyen Linh , Hau Vu Thi Bich , Thuy Nguyen Thi Thu 
Published: March 2024

AbstractNine compounds including ursolic acid (1), esculentic acid (2), 2‐O‐trans‐p‐coumaroyl alphitolic acid (3), a mixture of (6S,7Z,9S)‐6,9‐dihydroxy‐7‐megastigmen‐3‐one (4) and (‐)‐boscialin (5), astragalin (6), tiliroside (7), 2‐phyten‐1‐ol (8), 4‐[3’‐(hydroxymethyl)oxiran‐2’‐yl]‐2,6‐dimethoxyphenol (9) were isolated from the twigs and leaves of Elaeagnus latifolia L. The elucidation of the above compounds was supported by means of modern spectroscopic methods (MS, NMR) and comparison with the reported data. It is the first time compounds 1‐9 have been isolated from Elaeagnus latifolia. For the first time, compound 4 was isolated from plant.
Effect of substituents on complex stability and characteristics of Csp2‐H∙∙∙O/S and O/S‐H∙∙∙S/Se hydrogen bonds in the systems of monosubstituted selenoformaldehyde with H2O and H2S
Authors: Cuc Nguyen Thi Thanh , Quyen Le Thi Tu , Hau Ho Cong , Cam Nguyen Thi Dieu , Ngan Vu Thi , Trung Nguyen Tien 
Published: March 2024

AbstractTwenty stable geometrical structures of RCHSe∙∙∙nH2Z (R = H, F, Cl, Br, CH3; n = 1, 2; Z = O, S) were observed on potential surface energy. The strength of complexes increases in the order of substituted derivatives H < F < Cl < Br < CH3. The O–H∙∙∙O H‐bond is ca. four times stronger than the S–H∙∙∙S counterpart while Csp2–H∙∙∙S bond strength is about half of the Csp2–H∙∙∙O bond strength. This work reveals that a contraction of the Csp2–H bond length and an increase of its stretching frequency upon complexation are induced as replacing an H atom in H2CSe by CH3, and an inverse trend is observed in the case of F/Cl/Br halogen substitution. In addition, magnitude of Z–H bond elongation accompanied by a decrease of its stretching frequency increase in the order of substitution of F ~ Cl ~Br < H < CH3, following complexation. For RCHSe∙∙∙H2Z binary system, when H2O molecule is substituted by H2S, the Csp2–H blue‐shift in Csp2–H∙∙∙Z H‐bond is decreased, while the Z–H red‐shift in the Z–H∙∙∙Se H‐bond is increased, and an inverse change is detected in the case of ternary system. When adding one H2O molecule to the binary system, the Csp2–H blue‐shift of Csp2–H∙∙∙Z for H/CH3‐substituted derivatives is increased, while an increase in the Csp2–H red‐shift of Csp2–H∙∙∙Z H‐bond is observed for F/Cl/Br‐substituted derivatives.
Synthesis of polyurethane/polyurea microcapsules carrying diisocyanate in self‐healing epoxy coating
Authors: Mai Chau Ngoc , Ha La Thi Thai , Oanh Nguyen Kieu 
Published: March 2024

AbstractRecently, self‐healing coating has been emerged and become one of the most crucial and critical materials with an excellent potential to repair physical damage and prevent cracks from expansion as an anticorrosion element to lengthen the coating lifespan. The determining factor in self‐healing coating is that the microcapsules containing a self‐curing liquid, which quickly fills up the cracks when the coatings are cut. Microcapsule embracing isophorone diisocyanate (IPDI) as a strong self‐healing agent requiring no catalyst has been continuously innovated to be utilized in reality; however, its core content is still low (50‐70 %) and the effects on it were not systematically investigated. Therefore, this study aimed to synthesize polyurethane/polyurea microcapsules carrying a higher content of IPDI to be potentially applied in self‐healing epoxy coating. As a result, the newly developed spherical microcapsules were obtained with a core content of nearly 80 %, which is far higher than previous research. Moreover, the self‐healing ability of epoxy coating containing 10 wt.% of these microcapsules was apparently demonstrated as illustrated in SEM images, along with its excellent anticorrosion, preventing 92.5 % of cracks from corrosion after immersed in 3.5 % NaCl solution for 72 hours.
Corrosion inhibition and adsorption mechanism of Morus nigra on mild steel in acidic medium: A sustainable and green approach
Authors: Kumar Harish , Sharma Shalu , Kumari Rajni 
Published: March 2024

AbstractMorus nigra (Mulberry leaves) was tested as a green inhibitor for mild steel (MS) in 0.5 M HCl by theoretical, surface study, and experimental techniques. The impedance, polarization, microscopy, Langmuir, and DFT (computational) techniques were used for the adsorption and corrosion inhibition study. The experimental and theoretical study supports each other results. Adsorption parameters were observed by Langmuir, Gaussian09W (DFT), and BIOVIA Materials Studio softwares. The surface study was carried out by metallurgical microscopy technique. The theoretical study includes chemical potential, electron‐donating power, chemical hardness, HOMO, LUMO, metal inhibitor interaction energy, adsorption energy, etc. UV‐visible, NMR, and FTIR studies show that aspartic acid is the major constituent present in the mulberry leaves extract. A 91.62% corrosion protection was provided by the Morus nigra at 1000 ppm. Polarization study proved mixed inhibition. The green inhibitor follows both physical and chemical modes of adsorption. The biochemical and chemical oxygen demand of unused acid left after the gravimetric study was found in an acceptable range.
Theoretical investigation of the effect of different π‐spacers on the performance of dye‐sensitized solar cells based on quinoline
Authors: Dung Tran Ngoc , Tuan Vu Chi , Van Trang Nguyen , Phuong Nguyen Minh , Hoan Pham Tho , Hue Nguyen Thi Minh 
Published: March 2024

AbstractHerein we report a heterocyclic organic system to be used in dye‐sensitized solar cells. We propose 9 D‐π‐A compounds in with N,N‐diphenyl quinoline‐6‐amine as the electron donor, cyanoacrylic acid as the electron acceptor, and various conjugate systems of thiophene is used as a π‐spacers. The studied substance systems are calculated by density functional theory (DFT) method with 6‐311G(d) basis set. This study focuses on examining the effect of the π bridge on the properties of the molecule. The structural parameters of the molecular geometry were optimized, the HOMO and LUMO energies were calculated and analyzed in detail. In addition, the absorption wavelength, excitation energy, vibration intensity and electron transfer were calculated through the time‐dependent density functional theory (TD‐DFT) method. The result shows that replacing thiophene ring by 3,4‐ethylenedioxythiophene (EDOT) significantly improved the properties of dye. Compounds B12 and B23 have not only small HOMO‐LUMO gap but also good charge transfer (small reorganization energies) and optical properties (high LHE).
Triterpenoids, steroid, and aromatic compounds from Combretum indicum leaves
Authors: Thu Nguyen Thi Hoai , Hoa Pham Thi Hong , Dat Nguyen Thanh , Tuyen Pham Nguyen Kim 
Published: March 2024

AbstractCombretum indicum belonging to the Combretaceae family possessed many bioactivities such as pain relief, antipyretic, antimicrobial, antioxidant, anticancer, etc. However, there had not much chemically studied on this species, especially, in Viet Nam. Herein, eight compounds consisting of asiatic acid (1), arjunolic acid (2), oleanolic acid (3), benzyl‐β‐D‐xylopyranosyl‐(1′′ → 6′)‐β‐D‐glucopyranoside (4), nudifloric acid (5), vanillin (6), gallic acid (7), and β‐sitosterol (8) were reported from the Combretum indicum leaves collected at Ho Chi Minh City, Viet Nam. Their chemical structures were elucidated by the MS and NMR spectroscopic analysis as well as the comparison of their NMR data with the published data. Compounds 1, 3, 4, 5, and 6 were notified for the first time from Combretum indicum.
Effect of drying method on the anticancer activity and metabolite profile of Mango (Mangifera indica) leaf extracts as revealed using LC‐MS/MS metabolomics
Authors: Quizon Cesar , Alvarez Michael Russelle , Moreno Patrick , Delica Kimberly , Basingan Manolo , Deniega Froila , Abogado Rowell , Padolina Isagani , Heralde Francisco , Completo Gladys Cherisse , Nacario Ruel 
Published: March 2024

AbstractMangifera indica is a widely‐distributed crop with known pharmacological properties. Knowing that sample preparation techniques could affect the chemical composition of natural products, we studied the effect of three common sample preparation methods ‐ airdrying, oven‐drying, and grinding in liquid‐nitrogen– on the compositions and bioactivities of n‐hexane, ethyl‐acetate, and methanol extracts of M. indica. By leveraging the Feature‐Based Molecular Networking (FBMN) of GNPS coupled with feature‐detection of MS‐DIAL, as well as simple orthogonal analyses using TLC and PLS‐DA, we were able to show the variation of several compound superclasses as affected by sample preparation. In general, the addition of thermal energy or long exposure to ambient conditions, significantly reduced the amount of heat‐ and environment‐sensitive compounds such as polyketides and phenylpropanoids, and organoheterocyclic compounds in the ethyl‐acetate and methanol extracts. By utilizing FBMN, we were also able identify structurally‐related compounds in the n‐hexane, ethyl‐acetate, and methanol extracts, providing insights into the chemodiversity of these extracts. In terms of bioactivity, we found that the oven‐ and air‐dried samples exhibited the best percent cytotoxicity against lung cancer cells (A549). This is the first report that utilized FBMN to analyze the effects of sample preparation on a plant extract's metabolomic and bioactivity profiles.
Epoxidation of soybean oil by using Na2WO4/H2O2/H3PO4 based catalyst
Authors: Thuy Nguyen Thi , Liem Nguyen Thanh , Duc Vu Minh 
Published: March 2024

AbstractThis paper presents epoxidation using a Na2WO4/H2O2/H3PO4‐based complex catalyst, which is formed from in aqueous phase in situ during the process. The success of the epoxidation was demonstrated by the FTIR investigation results. A variety of factors such as reaction conditions, reactant and composition of catalyst system that influence the epoxidation reaction was examined through the oxirane content, yield, conversion, and catalyst selectivity. In which, the rate of addition of reactants as well as the catalytic complex is one of the influencing factors studied. The optimal ratio of the reactants as well as of the components of the catalyst system was found. The reaction was caried out at 60°C for one hour. The results show that 91 % of the double bonds were broken and 87.7 % of the double bonds were converted to epoxide groups, so the epoxidized oil has 6.7 % oxirane content and the catalytic selectivity reached 96.3 %.
Comparative study of adsorption of cationic dyes on novel surface functionalized mesoporous titanate‐based materials
Authors: Minh Tri Nguyen Le , Thoa Dao Thi , Tri Nguyen Huu , Viet Nguyen Minh , Ha Tran Thi Viet , Khoa Nguyen Cuu 
Published: March 2024

AbstractOrganic dyes have caused many negative effects on the aqueous environment and human health. Therefore, removal of organic dyes from water is a great challenge of seeking an effective methodology. Titanate‐based materials have been received much attraction and recognized as effective adsorbents for wastewater treatment. This study represented the feasibility of novel carbonaceous mesoporous titanate‐based materials (Na2Ti3O7/Na3Ti6O13) successfully synthesized via a EDTA‐Na2 assisted method to be used as adsorbents for removal of cationic dyes (methylene blue‐MB, and crystal violet‐CV). The samples synthesized with different molar ratios of EDTA‐Na2 (0.5, 1.0, 1.5 vs TiO2) were characterized by different analysis methods (SEM‐EDX, FT‐IR, XRD, BET and UV‐Vis). They were also tested for the treatment of both two dyes. Results showed that the sample with 1.0 EDTA‐Na2:1.0 TiO2 (MT1.0:1.0) had the highest and comparable removal efficiency for MB and CV among the as‐synthesized samples. The adsorption of both two dyes on MT1.0:1.0 followed the Langmuir isotherm with maximum adsorption capacities of 27.5 and 3.9 mg.g‐1 for MB and CV, respectively. It can also be found that the pseudo‐second‐order model showed the best fit with R2 values of 0.99 and 0.98 for MB and CV, respectively.
Chemical vapor deposition growth of tin oxide nanowires for electrochemical sensor development
Authors: Hai Nguyen Hoang , Nguyen Minh Hieu , Tuan Mai Anh 
Published: March 2024

AbstractThis paper reports a growth of tin oxide nanowires on gold patterns by chemical vapor deposition. A 90 nm gold layer was deposited on a silicon wafer using a sputtering system and pre‐pattern by lift‐off techniques. Tin oxide nanowires were selectively grown on the gold pattern by chemical vapor deposition technique with 750°C and 5 × 10‐2 torr. High resolution transmission electron microscopy measurements showed that nanowire possessed a single crystal nature with tetragonal crystal system and the calculated lattice constants (a = 0.474 nm; c = 0.318 nm) were closed to those of standard pattern of SnO2. The ready SnO2 nanowire grown on the gold patterns were investigated for electrochemical sensor development.
Investigation of ZINC85862539_679 to inhibit SARS‐CoV‐2 main protease: DFT calculation and molecular docking
Authors: Trung Truong Tan , Nguyen Tan Khanh , Dong Nguyen Phuong , Thuy Le Thi Thu , Van Du Cao , Tran Linh 
Published: March 2024

AbstractIn this study, the molecular geometry structure of ZINC85862539_679 compound was performed by density functional theory (DFT) calculation at B3LYP level 6‐311++G(d,p) basis set. The energies gap of HOMO‐LUMO (highest occupied molecular orbital, HOMO and lowest unoccupied molecular orbital, LUMO) of ZINC85862539_679, and chemical reactivity descriptors were also investigated. The molecular electrostatic potential (MEP) has also been carried out using the DFT method. Additionally, the inhibition of ZINC85862539_679 on the main protease (Mpro) of SARS‐CoV‐2 was investigated using molecular docking approach. Our results indicated that nine hydrogen bonds (Cys145, Thr26, Thr25, Thr45, Thr24, Ser46, Tyr54, Arg188, Met165) and one Pi‐Alkyl interaction at Leu27, and one Pi‐Sulfur interaction at Cys145 between this compound with SARS‐CoV‐2 Mpro. The docking score of ZINC85862539_679 (‐14.3 kcal/mol) is better than the one of remdesivir (‐8.1 kcal/mol). Therefore, ZINC85862539_679 can be considered as a potential inhibitor of SARS‐CoV‐2 Mpro, which needs to be explored further for future drug development.