bluuebunny/crossref_metadata_2025_split huggingface dataset:
An in silico study on inhibitability of Baloxavir marboxil, Baricitinib, Galidesivir, Nitazoxanide, and Oseltamivir against SARS‐CoV‐2
Authors: Bui Thanh Q. , Hai Nguyen Thi Thanh , My Tran Thi Ai , Phong Nguyen Ho Vu , Nhan Ngu Truong , Quy Phan Tu , Nguyen Nguyen Phuong Dai , Nhung Nguyen Thi Ai 
Published: March 2024

AbstractBaloxavir marboxil (D1), Baricitinib (D2), Galidesivir (D3), Nitazoxanide (D4), and Oseltamivir (D5) are well‐known performing broad‐spectrum activity against a variety of viruses, thus holding high potentiality towards SARS‐CoV‐2. Quantum properties were examined using density functional theory (DFT). The inhibitability of the drugs towards Angiotensin‐converting enzyme 2 (ACE2) and SARS‐CoV‐2 main protease (6LU7) was evaluated by molecular docking simulation, while their bio‐compatibility was justified by physicochemical properties obtained from QSARIS‐based analysis in reference to Lipinski's rule of five. Quantum analysis suggests that the compounds are highly favourable for intermolecular interaction towards protein structures. Given ligand‐ACE2 systems, the inhibitory effectiveness follows the order D3‐ACE2 > D4‐ACE2 > D2‐ACE2 > D5‐ACE2 > D1‐ACE2; and the corresponding order for ligand‐6LU7 systems is D2‐6LU7 > D4‐6LU7 > D3‐6LU7 > D5‐6LU7 > D1‐6LU7. Galidesivir is predicted as the most effective inhibitor towards both targeted protein structures (DSaverage ‐13.1 kcal.mol‐1) and the most bio‐compatible molecule (Mass 264.9 amu; LogP ‐0.9; Polarisability 26.8 Å3). The theoretical screening suggests all drugs, especially Galidesivir (D3), promising for treatment of SARS‐CoV‐2 infection and encourages in‐related clinical trials.
Quantum mechanical studies of 5‐amino‐2‐(6‐(2‐hydroxyethyl)‐3‐oxononyl) cyclohex‐2‐enone isolated from a marine algae
Authors: Begum Sk. Rameeza , Rao D. Jagadeeswara , Rao K. V. Raghava , Ramakrishna Y. , Elangovan N. , Thomas Renjith 
Published: March 2024

AbstractThe compound C1 from marine algae was isolated and characterized by FTIR, FT‐Raman and UV‐Vis, with compared to experimental and simulated methods. The compound optimized with DFT method with the WB97XD and 6‐311 + G(2d,p) basis set level. The infrared and Raman spectrum were calculated with same basis set level; the simulated spectrum good agreement with experimental one. The HOMO‐LUMO and MEP also calculated with above mentioned same basis set level; this study is mainly predicted to the biological activity of the titled compound C1. The wave function studies like localized orbital locator, electron localized function, average localized ionization energy and non‐covalent interaction also studied for another theoretical evidence of the titled compound. The ADMET properties are also studied for in this compound for the support of Swiss ADMET online tool. Molecular docking study showed a high binding affinity of ‐7.9 kcal/mol to act as a 5‐hydroxytryptamine release stimulant.
Synthesis and study of superparamagnetic Fe3O4/C core‐shells nanoparticles for Cd2+ adsorption
Authors: Dang Le Hai , Van Hai Nguyen , Huyen Nguyen Thi Ngoc , Doanh Vu Viet , Thu Le Dieu , Hoang Tran Vinh 
Published: March 2024

AbstractIn this study, Fe3O4/C core‐shell (Fe3O4/C‐EG) nanocomposite adsorbent was synthesized to treat wastewater contaminated with Cd2+ ions. The structural properties of the material have been determined using X‐ Ray diffraction, fourier transform infrared (FT‐IR). The morphology of the sample was assessed by transmission electron microscopy (TEM) and the images show that Fe3O4/C‐EG nanoparticles with an average particle size of 15‐20 nm are encased by a carbon shell. The specific surface area of Fe3O4/C‐EG measured by the BET method is 64.78 m2/g. The adsorption isotherm and kinetics were investigated, and the equilibrium data were fitted well to the Langmuir model with a maximum adsorption capacity of 35.85 μmol/g. Results also show that the material was a favorable adsorbent for Cd2+ ions.
Inhibitory, biocompatible, and pharmacological potentiality of dammarenolic‐acid derivatives towards α‐glucosidase (3W37) and tyrosine phosphatase 1B (PTP1B)
Authors: Quy Phan Tu , Van Hue Nguyen , Bui Thanh Q. , Triet Nguyen Thanh , Van Chen Tran , Van Long Nguyen , Smirnova Irina , Petrova Anatasia , Thao Tran Thi Phuong , Ninh Pham Thi , Ha Nguyen Thi Thu , Nhung Nguyen Thi Ai 
Published: March 2024

AbstractDammarenolic‐acid derivatives experimentally demonstrated possessing inhibition activity towards α‐glucosidase might be used as the evidence to retrieve an inhibitory mechanism and subjected for computational screening on other diabetes‐related proteins, e.g. tyrosine phosphatase 1B. Seven structures reported in our preceding work (denoted as 1‐7) were subjected for an in silico investigation in this study on inhibitability towards protein structure PDB‐3W37 by molecular docking simulation. The computer‐based results see a good agreement with those from laboratory‐based reports, with the order of static stability: 3‐3W37 > 1‐3W37 > 7‐3W37 > 2‐3W37 > 6‐3W37 ~ 5‐3W37 ~ 4‐3W37 (negligible activity). Together, experiment‐theory reveals the most promising candidates are 1‐3 and 7. The in‐theory order for most promising inhibitors regarding protein structure UniProt‐PTP1B is: 1‐PTP1B > 6‐PTP1B > 4‐PTP1B. Quantity‐structure relationship analyses (i.e. QSARIS and ADMET) expect 1‐3 as compounds with sufficient bio‐ and pharma‐compatibility. Altogether, the results specify 1 as the most promising candidate for multi‐purpose inhibition towards diabetes‐based proteins, thus encouraging elevated efforts for validation and further development for application.
Synthesis of adsorption‐photocatalysis bifunctional Ag3PO4/SBA‐15 for degradation of Rhodamine B
Authors: Mo Nguyen Thi , Thanh Pham Tien , Cam Le Minh 
Published: March 2024

AbstractIn present work, Ag3PO4/SBA‐15 was prepared for the degradation of rhodamine B dye (RhB). The synthesized material was characterized by XRD, FTIR, FESEM, ultraviolet‐visible diffuse reflectance spectroscopy, and photoluminescence spectrometry. The obtained results indicate that Ag3PO4/SBA‐15 inherits both the adsorption ability of SBA‐15 and photocatalytic activity of Ag3PO4, therefore, exhibits high efficiency in the degradation of RhB. The kinetics of the process was also studied. The optimum reaction time was determined to be 60 minutes. The process of dye degradation is 3/2‐order with respect to rhodamine B. The material shows high ability to be recovered with the relatively high photocatalytic stability.
Chemical constituents and cytotoxicity of Lepidotrigona ventralis propolis
Authors: Thanh Le Nguyen , Thu Nguyen Anh , Oanh Vu Thi Kim , Hue Vu Thi , Minh Nguyen Tu , Minh Nguyen Phan Ngoc , Xuan Truong Vinh , Phuong Diep Thi Lan , Lien Nguyen Thi Phuong 
Published: March 2024

AbstractFrom propolis of Lepidotrigona ventralis stingless bee collected in Tuyen Quang province, eight compounds were isolated and determined as lantanolic acid (1), moronic acid (2), (+)‐eudesmin (3), (+)‐yangambin (4), (+)‐syringaresinol (5), (+)‐pinoresinol (6), dihydroconiferyl alcohol (7) and vanillin (8) using NMR and MS spectral data. Compounds 1 and 2 showed significant cytotoxicity against HepG‐2 cancer cell line with IC50 values of 25.84±0.48 and 39.92±1.14 μg/mL, respectively.
Modification of ZnO nanoparticles as an efficient activator for rubber vulcanization
Authors: Thuong Nghiem Thi , Tu Pham Ho Anh , Hung Dang Viet , Ha Cao Hong , Long Nguyen Han 
Published: March 2024

AbstractIn the present work, ZnO nanoparticles (NPs) was modified with stearic acid (SA) to form ZnO‐SA and subsequently used as an activator for natural rubber vulcanization. Modified ZnO NPs were characterized by FTIR, X‐ray diffraction, SEM, and contact angle measurement. ZnO‐SA NPs were used in the vulcanization of natural rubber (NR) and compared with unmodified ZnO NPs. It was found that ZnO‐SA NPs decreased scorch time and activation energy of the vulcanization process compared to unmodified ZnO NPs. Mechanical performances of NR vulcanized with ZnO‐SA NPs and ZnO NPs were characterized by tensile properties, hardness shore A, compression set, permanent set, and rebound resilience. ZnO‐SA NPs not only increased the vulcanization process of NR but also improved the mechanical properties. This was interpreted as an increment in crosslinking density and better compatibility of ZnO‐SA NPs with NR.
Phytochemistry of the unpolar extract of Carica papaya leaves and its antidengue activity
Authors: Thao Tran Thi Phuong , Dung Nguyen Thi , Ninh Pham Thi , Van Chien Tran , Anh Ho Ngoc , Hau Vu Thi Bich , Thuy Nguyen Thi Thu 
Published: March 2024

AbstractAntidenge activity of the n‐hexane, ethyl acetate and n‐butanol extracts from the leaves of Carica papaya against four dengue virus serotypes (DENV1‐4) were evaluated. As a result, the n‐hexane extract showed the best antiviral activity on all denge virus with PNRT50 from 15.625 to 31.25 μg/ml. From n‐hexane extract, nine compounds including cycloartenol (1), cycloart‐23,25‐dien‐3β‐ol (2), cycloart‐25‐ene‐3β,24β‐diol (3), cycloart‐25‐ene‐3β,24α‐diol (4), 25‐hydroxycycloart‐23‐ene‐3‐one (5), β‐sitosterol (6), stigmasterol (7), nonacosan‐1‐ol (8), all‐trans‐polyprenol‐12 (9) were isolated. Structural elucidation of the above compounds was supported by analysis of their spectral data. Compounds 2‐5, 8 and 9 were isolated for the first time from the plant Carica papaya.
Electrospun PVA/α‐mangostin nanofibers, their anti‐bacterial ability and anti‐oxidation performances
Authors: Dung Hoang Tran , Van Huy Nguyen , Dung Ngo Thanh , Tung Doan Thanh , Yen Nguyen Thi , Thanh Ngo Ba , Hien Nguyen Thi , Hoang Thai , Lu Le Trong , Chinh Nguyen Thuy 
Published: March 2024

Abstractα‐mangostin which has been extracted from mangosteen peel is known as an excellent bioactive substance with high anti‐oxidation, anti‐bacterial, anti‐inflammatory, etc. The application of α‐mangostin in the biomedicine field is potential and promising. However, the α‐mangostin has a poorly solubility in aqueous. Using polymers as carriers to improve the solubility of α‐mangostin has been attracted in research. In this work, poly(vinyl alcohol) (PVA) crosslinked with citric acid has been used as a carrier to enhance the solubility of α‐mangostin. The PVA/α‐mangostin nanofibers were prepared by electrospinning method with the ratio of PVA/α‐mangostin varied 100/0, 100/1 and 100/3 (w/w). The obtained PVA/α‐mangostin nanofibers have smooth and homogenous surface. The introduction of α‐mangostin into PVA can increase mechanical properties of PVA. The slight shift in wavenumbers characterized for stretching vibration of hydroxyl groups in the PVA/α‐mangostin nanofibers as compared to PVA nanofibers suggested that hydroxyl groups in PVA can interact with hydroxyl groups in α‐mangostin. The solubility of α‐mangostin in ethanol/pH buffer solutions was enhanced significantly in the presence of PVA. The antibacterial and anti‐oxidation ability of PVA/α‐mangostin nanofibers was increased as increasing α‐mangostin concentration. These results showed that the nanofibers are potential for application in biomedicine field as a wound dressing material or in food industry.
Influence of the black seed oil modified epoxy resin/biscycloaliphatic epoxide monomer weight ratio on thermal properties of photocrosslinked coatings
Authors: Dung Nguyen Tien , Hien Le Xuan , Thanh Do Minh 
Published: March 2024

AbstractThe influence of the black seed oil modified epoxy resin (EBSO)/monomer 3,4‐epoxycyclohexylmethyl 3,4‐epoxycyclohexane carboxylate (BCDE) weight ratio in the coatings based on the compounds and photoinitiator triarylsulfonium hexafluoroantimonate (TAS) on thermal properties of photocrosslinked coatings have been studied. The chemical structure of investigated UV‐cured coatings was characterized by IR spectrometric analysis. Their thermogravimetric (TG) and differential scanning calorimetry (DSC) behavior were determined by TG and DSC analysis, respectively. It was shown that the testing atmosphere had almost no effect to the form of TG, DTG curves and little effect on value of weight degradation of investigated coatings. The volatilization of low molecular weight compounds was observed in the range from room temperature to 360oC while the thermal degradation of the coatings occurred in the range from 360 to 455.5oC. The augmentation of the EBSO/BCDE weight ratio from 20/80 to 80/20 led to an increase of the degradation temperatures in the nitrogen atmosphere; extreme character of weight loss variation as well as the reduction of glass transition temperatures of the coatings from 79.8oC (Tg1) and 83oC (Tg2) to 36.8 (Tg1) and 38.9oC (Tg2), correspondingly.
Adsorption of proteinogenic amino acid on Al‐ and C‐doped boron nitride nanotube (BNNT)
Authors: Mohammadi Mohsen Doust , Abdullah Hewa Y. , Louis Hitler , Qadir Karwan W. , Ikenyirimba Onyinye J. 
Published: March 2024

AbstractEfficient determination of proteinogenic amino acid is of great relevance, and evaluating the intrinsic interaction of this amino acid of interest with nanotubes play a crucial role in adsorption and sensing mechanism, and in determining proteinogenic amino acid measurement index. As such, the study apparently sought to examine the adsorption of the proteinogenic amino acid (proline) on the bare surfaces of carbon boron nitride, boron nitride, and boron nitride doped with the aluminum element nanotubes. In accordant with the geometric optimization, different dispersion models: PBE0, ωB97XD, M06‐2X, and B3LYP‐D3(GD3BJ) were used; note that the latter is used only in wave function analysis studies. Studies show that the strongest adsorption belongs to boron nitride nanotubes doped with aluminum (BNAldopNT), with similar and more negative adsorption energy of ‐0.719, ‐1.393, ‐1.001, and ‐1.098eV respectively for the various benchmarked functionals utilized in the study. Then the highest energy and adsorption strength was obtained for the boron nitride nanotube (BNNT), and at the end is the carbon boron nitride nanotube (i.e. BNAldopNT > BNNT > BC2NNT). As such, in tandem with the energetic analysis carried out suggests that BNAldopNT might be a potent and preferred candidate for the adsorption of the proteinogenic amino acid (proline molecule)among other studied nanotubes, with respect to their respective adsorption energy values
Preparation and antimicrobial properties of polymer blend based on LLDPE and polyhexamethylene guanidine
Authors: Hanh Le Thi My , Van Cuong Bui , Minh Vu Xuan , Lan Pham Thi , Dung Nguyen Tuan , Lam Tran Dai 
Published: March 2024

AbstractAntibacterial packaging represents an active packaging solution crafted to uphold the quality and safety of products. One of the popular polymer used in food packaging is Linear Low‐Density Polyethylene (LLDPE), due to its low cost, ease of processing, and high mechanical properties. Polymer blend based on LLDPE and antibacterial agent PHMG were prepared in the presence of PE‐g_AM compatibilizer and DCP initiator. The inclusion of PHMG resulted in a decline in the material's tensile strength. Specifically, in the sample containing 2% PHMG content, the tensile strength decreased by 11.6% in comparison to the original PE; whereas the elongation at break of the samples slightly increased. IR analysis confirmed the presence of characteristic groups of PHMG after the reaction. The polymer blend material acquired demonstrated antibacterial effects against both Gram‐negative (E. coli) and Gram‐positive (S. aureus) bacteria owing to the existence of PHMG within the material. The polymer blend sample LLDPE/2%PHMG/0.2%DCP/5%PE‐g_AM demonstrated the best antibacterial effect. The diameter of the S. aureus resistant zone reached 1.9 cm, 2.4 times bigger than the those of E. coli. The obtained properties of mechanical properties and antibacterial ability, polymer blend based on LLDPE/PHMG is suitable for application of antibacterial packaging film.
An investigating on the structures of Sc2Ge6− cluster and its CO adsorption by quantum chemical calculation
Authors: Thao Nguyen Minh , Thanh Bui Tho , Cang Phan Trung , Hoang Ly Huy , Linh Ho Sy , Van Thang Bui , Lieu Dang Thi Thu , Xuan Pham Minh , Huong Nguyen Thi Lan , Tram Nguyen Thi Ngoc 
Published: March 2024

AbstractThe structures of the Sc2Ge6− cluster and its CO adsorption have been computational investigated. The density functional theory and couple cluster calculation are used to gether with the genetic algorithm in determine the minimum structures. This global minimum structure has the shape of a tetragonal bipyramid having two Sc atoms at two tops of pyramids binding with one edge of Ge‐Ge. The ground electronic state of the global minimum isomer is the 2B2 state in the C2v symmetry. The most stable isomer of Sc2Ge6− has been used to study the CO adsorption. The calculated results indicate that the Sc2Ge6− cluster has a good interaction with the CO molecule. The adsorption positions are around the Sc atom with two stable models include adsorbing the C atom and adsorbing both the C and O atoms of the CO molecule. Scandium doped germanium cluster can be used to produce materials that can treat CO gas by adsorption method.
Atomic‐level insights into single Pt atom catalysts on CeO2 support
Authors: Thang Ho Viet , Hy Duong The , Anh Phan The , Xuan Nguyen Thi Minh 
Published: March 2024

AbstractPrecious Pt metals deposited on reducible CeO2 oxide have been widely used in exhaust gas treatment. However, the high cost of Pt metals is the main barrier that prevents from applying the Pt metals. Therefore, a lot of efforts have been dedicated to reducing the Pt size as small as possible, aiming at maximizing Pt metal utilization efficiency. The smallest ultimate size that Pt metal can be deposited on CeO2 as single atom structures. Furthermore, the supported single Pt atom catalysts enhance catalytic performance and selectivity compared to Pt cluster or Pt particle counterparts. However, the electronic structures of single Pt atom catalysts at the atomic level are a challenge for the experimentalist, leading to a lack of important information in using these catalysts. Here, we aim to figure out the nature of the high thermal stability of single Pt atom catalysts on CeO2 support using density theory functional and compared to experimental data from previous studies. This study will provide useful information on single Pt atom catalysts on CeO2 support aiming at boosting synthesis and applications applying CeO2‐supported Pt.
Potential wMUS81 inhibitory activity of triterpenoids isolated from Helicteres hirsuta and Pterospermum truncatolobatum: A molecular docking studies
Authors: Linh Le Thi Khanh , Long Pham Quoc , Minh Pham Thi Hong , Hoa Le Thi Phuong , Quan Pham Minh , Quang Dang Ngoc 
Published: March 2024

AbstractThe winged‐helix domain within the N‐terminus of human MUS81 has been considered as potential target for drug development since the inhibition of this protein might significantly enhance the sensitivity of various cancer cells towards anticancer drugs. Nine cytotoxic triterpenoids previously purified from Helicteres hirsuta and Pterospermum truncatolobatum were selected for the docking experiment. All these synthesized triterpenoids were docked with wMUS81 model to shed light on the mechanism of action of bioactive compounds within the active site of the targeted protein. Obtained results indicated that compounds 3β‐O‐trans‐caffeoylbetulinic acid (4) and betulonic acid (5) might be considered as specific inhibitor of this protein based on their high binding affinity and interacting residues analysis.
Controlled synthesis of gold nanorods and integrated with titanium dioxide for enhancing visible light‐driven antioxidant activity
Authors: Nguyen Thu Anh , Nguyen Ngan Thi Kim , Van Vu Sy , To Linh Ngoc , Lam Vinh Hoang , Lo Tien Nu Hoang , Park In , Ho Tien Huu , Vo Khuong Quoc 
Published: March 2024

AbstractIn this work, gold nanorods (AuNRs) with well‐controlled aspect ratios were prepared using a modified seed‐growth method and covered by TiO2 layers through the hydrothermal reaction to improve stability. Integrating TiO2 with plasmonic rod‐like gold nanoparticles could enhance their photo activity by the local surface plasmon resonance (LSPR) effect. AuNRs aspect ratios were controlled by varying the amount of seed solution, reducing agents, surfactant (CTAB), and titanium (IV) but oxide. The optical properties of formed AuNRs can be tuned in the spectral range from 400 to 900 nm by adjusting the ratio between seed solution and reducing agent concentration. Besides, the absorption of the UV‐light function of TiO2 and the antioxidant properties of gold nanoparticles were also integrated to prepare a kind of multifunctional material. The obtained AuNRs/TiO2 were then determined by ultraviolet‐visible spectroscopy (UV‐Vis), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and high‐resolution transmission electron microscopy (HR‐TEM), selected area electron diffraction (SAED), and energy‐dispersive X‐ray spectroscopy (EDS). Microscopic images (TEM, SEM) revealed that the average particle size of the AuNRs decorated in the titanium dioxide ranged from 20 to 60 nm, depending on the experimental parameters. Furthermore, HRTEM, EDS, and SAED results provided more precise information insight into the formed gold nanocrystals. The AuNRs/TiO2 exhibited superior antioxidant activity by reducing free 2,2‐diphenyl‐1‐picrylhydrazyl (DPPH) radicals at different concentrations. The results indicated that AuNRs/TiO2 improves antioxidant and optical absorption activities. The antioxidation effect was proved more excellent than solely used of spherical, rod‐liked gold nanoparticles or TiO2 nanoparticles. This novel design of AuNRs/TiO2 may open a new avenue for facilitating multifunctional nanoparticles in cosmetic applications.
Investigation on chemical constituents from Sigesbeckia orientalis L.
Authors: Trang Bui Thi Thu , Trang Do Thi 
Published: March 2024

AbstractTwo germacranolide sesquiterpenes, 9β‐acetoxy‐3‐epi‐nobilium (1), zoapatanolide B (2) and four benzoate ester derivatives, benzyl 2‐O‐β‐D‐glucopyranosyl‐6‐methoxybenzoate (3), benzyl 2‐O‐β‐D‐glucopyranosyl‐6‐hydroxybenzoate (4), methyl 2‐O‐β‐D‐glucopyranosylbenzoate (5), ficuside G (6) were isolated from aerial part of Sigesbeckia orientalis. Structural elucidation of the isolated compounds was done using a combination of HR‐ESI‐MS, one‐dimensional and two‐dimensional NMR spectral methods, and comparison their spectral data with the previous literature. This is the first description of the structural identification of these compounds from S. orientalis.
Nanogel systems based on heparin and pluronics for redox‐responsive delivery of poorly water‐soluble drugs in cancer treatment
Authors: Thi Huong Nguyen , The Huu Nguyen , Quoc Toan Tran , Ngoc Son Nguyen , Thanh Dong Vu , Hoang Phuong Vo , Minh Thanh Vu 
Published: March 2024

AbstractMany existing drugs, which are effective in anticancer such as paclitaxel (PTX), docetaxel (DTX), and campothecin (CPC), are limited in clinical applications due to their poor water solubility. This study aimed to design a nanocarrier system for the efficient delivery of poorly soluble drugs in cancer treatment. Nanogel systems were prepared from copolymers of Heparin and different Pluronics, in which the Hep‐Plu conjugates were formed via disulfide bridges of cystamine molecules. The obtained Hep‐Plu systems were proved and characterized using specific techniques including H‐NMR, zeta potential, DLS and FT‐IR. Pluronics with different numbers of polypropylene oxide (PPO) and polyethylene oxide (PEO) units such as L64, F68 and F108 were investigated to improve the poorly soluble drug loading capacity of the Hep‐Plu system. Besides, the drug release profile in response to redox potential thanks to the disulfide bridges presented in Hep‐Plu system was also evaluated. This Hep‐Plu nanogel system is expected to be a promising carrier for redox‐responsive delivery of poorly water‐soluble drugs in cancer treatment.