bluuebunny/crossref_metadata_2025_split huggingface dataset:
Occurrence of perfluorinated chemicals (PFCs) in leachate, surface water and sediment collected from Tay Mo landfill and surrounding areas
Authors: Ngoc Nguyen Thuy , Vi Phung Thi , Viet Pham Hung , Anh Duong Hong 
Published: March 2024

AbstractThe municipal landfill is considered to be a potential source of different environmental contaminants derived from consumer goods, including perfluorinated chemicals (PFCs). Twenty‐four leachate, surface water samples and twenty‐four sediment samples collected at Tay Mo landfill (Hanoi, Vietnam) and surrounding areas were analysed for sixteen PFCs. Total concentrations of PFCs in leachate and surface water ranged from 103 to 328 ng/L (mean: 161 ng/L) at Tay Mo landfill, 19.1‐22.4 ng/L (mean: 20.7 ng/L) in ponds nearby the landfill, 5.19‐6.96 ng/L (mean: 5.96 ng/L) in Nhue River around the landfill, 5.57‐12.7 ng/L (mean: 9.00 ng/L) in the upstream and 3.81‐11.5 ng/L (mean: 7.14 ng/L) in the downstream. The total concentrations of PFCs in landfill sediment which ranged from 3.52 to 6.70 ng/g (mean: 5 ng/g) was 3‐4 times higher than those in sediment taken from Nhue River and the ponds around the landfill. The dominating detected compounds were short‐chain perfluorinated alkyl substances like PFOA, PFHxA, PFHpA in water, and PFOS, PFBS in sediment.
A theoretical study on inhibitability of silver(I) N‐heterocyclic carbene and dimer silver(I) N‐heterocyclic carbene complexes against Phytophthora capsici and Fusarium sporotrichioides in Piper nigrum L.
Authors: Quy Phan Tu , Hai Nguyen Thi Thanh , My Tran Thi Ai , Bui Thanh Q. , Hoa Tran Thai , Phu Nguyen Vinh , Loan Huynh Thi Phuong , Nhung Nguyen Thi Ai 
Published: March 2024

AbstractPiper nigrum L. (black pepper) is highly susceptible to many infectious diseases, especially foot rot caused by Phytophthora capsici and yellow disease caused by Fusarium sporotrichioides. The inhibitability of silver‐carbene Ag‐NHC and di‐silver‐carbene Di‐Ag‐NHC complexes on protein 6KD3 in Phytophthora capsici and protein 1JFA in Fusarium sporotrichioides was theoretically investigated using molecular docking simulation. The results reveal that both Ag‐NHC and Di‐Ag‐NHC performing strong inhibitory effects towards both proteins. Docking score energy values regarding [Ag‐NHC]‐6KD3 and [Di‐Ag‐NHC]‐6KD3 are ‐11.2 and ‐11.7 kcal.mol‐1. The corresponding figures for [Ag‐NHC]‐1JFA and [Di‐Ag‐NHC]‐1JFA are ‐11.1 and ‐13.4 kcal.mol‐1. Also, analysis on hydrogen bonding, interaction distance, and van der Waals interactions formed in the inhibitory systems indicates good site‐site binding between amino acids of the targeted proteins and the carbene molecules. This study introduces Ag‐NHC and Di‐Ag‐NHC complexes as potential candidates for prevention of infection caused by Phytophthora capsici and Fusarium sporotrichioides, thus mitigate the impacts on the production of black pepper.
Molecular docking prediction of carvone and trans‐geraniol inhibitability towards SARS‐CoV‐2
Authors: Quy Phan Tu , My Tran Thi Ai , Bui Thanh Q. , Loan Huynh Thi Phuong , Van Anh Tran Thi , Triet Nguyen Thanh , Quang Duong Tuan , Nhung Nguyen Thi Ai 
Published: March 2024

AbstractCarvone and geraniol, well‐known by their biological activity, could be promising natural inhibitors for angiotensin‐converting enzyme 2 (UniProtKB‐Q9BYF1), SARS‐CoV‐2 main protease (PDB‐6LU7), and SARS‐CoV‐2 spike glycoprotein (PDB‐6VSB). Quantum properties of R‐(‐)‐carvone (CA1), S‐(+)‐carvone (CA2), and trans‐geraniol (GE) were examined using density functional theory (DFT). Their inhibitability towards the targeted proteins was evaluated using molecular docking simulation. Lipinski's criteria were utilised to preliminarily screen drug‐likeness of the potential inhibitors. Quantum analysis suggests that the compounds are highly favourable for intermolecular interaction towards protein structures. The overall inhibitability of the ligands follows the order GE > CA2 > CA1. Their biologically rigid conformation is given by RMSD registering under 2 Å in any systems. The expected inhibition is explainable by topographical complementarity between the inhibitory aducts. All the candidates are predicted compatible with pharmaceutical applications in physiological environments. Their high polarisability is also conducive to inhibitory activity towards highly polarised protein‐structures. The study proposes carvone and geraniol to be promising for natural medication‐assisted agents supporting treatment against infection caused by SARS‐CoV‐2.
Effective adsorptive removal of anionic dyes from aqueous solution
Authors: El‐Desouky M. G. , El‐Bindary M. A. , El‐Bindary A. A. 
Published: March 2024

AbstractCongo Red (CR) and Reactive Black 5 (RB5) anionic dyes were removed from aqueous solution using Porous Magnetite Fe3O4 nanospheres (PMNs) as a high‐performance adsorbent. Various methods, such as Fourier transform infrared spectroscopy and X‐ray diffraction, were used to classify the synthesized PMNs. The Brunauer Emmett‐Teller (BET) method was used to calculate the sample's high specific surface area of 143.65 m2.g‐1, as well as its pore volume and pore size. The PMNs have a very uniform spherical morphology, with an average particle size of 25.84 nm, as revealed by transmission electron microscopy (TEM) and scanning electron microscopy (SEM) image analysis. Variables such as initial pH, adsorbent dosage, contact time, and temperature were investigated to determine optimal adsorption conditions for the extraction of Congo Red (CR) and Reactive Black 5 (RB5) from aqueous solutions. The optimal pH for extracting the anionic dyes tested from water solutions was 3 and 4 for CR and RB5, respectively. The maximum adsorption potential of the CR and RB5 dyes, respectively, was 1621.59 and 1070 mg.g‐1. pH, temperature, initial concentration, contact time, salinity, and PMNs dosing were all studied in depth. Since the PMNs Zero‐charge point (pHPZC) equals 4.3, these dyes were ideal for adsorption at an acid pH. The Langmuir, Freundlich, Dubinin ‐ Radushkevich, and Temkin adsorption isotherms were used to determine adsorption results. For both dyes, the adsorption isotherm was fitted to the Langmuir model. The mean adsorption energy (Ea) for CR and RB5, respectively, is 20.2 and 24.8 kJ.mol‐1, suggesting a chemisorption mechanism. The kinetics of adsorption was discovered to adopt a pseudo‐second‐order kinetic model. Thermodynamic experiments confirmed that the adsorption mechanism is endothermic and spontaneous. They experimented with ethanol as a solvent for desorption of adsorbed anionic dyes.
Sesquiterpenoids from the barks and roots of Michelia alba collected in Xuan Mai town, Hanoi City, Viet Nam
Authors: Hoai Ly Thi Thu , Anh Nguyen The , Luu Nguyen Thi , Van Hieu Ngo , Ninh Pham Thi , Van Loc Tran , Chi Nguyen Linh , Nam Nguyen Xuan , Thao Tran Thi Phuong 
Published: March 2024

AbstractEight sesquiterpenoids including costunolide (1), parthenolide (2), 11α,13‐dihydroparthenolide (3), 9β‐hydroxy‐dihydroparthenolide (4), (‐)‐bisparthenolidine (5), 11α,13‐dihydro‐β‐cyclocostunolide (6), α‐cadinol (7), magnograndiolide (8) were isolated from the barks and roots of Michelia alba. The structures of these compounds were elucidated by spectroscopic methods (MS, 1D and 2D NMR) and comparison with the reported data. Compounds 5‐8 have been isolated for the first time from Michelia alba.
A new phenolic compound from the lichen Parmotrema praesorediosum (Nyl.) Hale
Authors: Chi Huynh Bui Linh , Van Muoi Bui , Thu Nguyen Thi Hoai , Phung Nguyen Kim Phi 
Published: March 2024

AbstractChemical investigation of the lichen Parmotrema praesorediosum (Nyl.) Hale led to isolate six phenolic compounds including praesorediosic (1), orcinol (2), orselinic acid (3), lecanorin (4), isolecanoric acid (5) and virensic acid (6). Among them, compound 1 appeared to be found for the first time in the nature. The structure of these compounds was elucidated by spectroscopic analyses of HRESIMS and NMR as well as the comparison of their NMR data with those in the literature. These compounds were evaluated for their cytotoxicity using sulforhodamine‐B assay against HeLa (human epithelial carcinoma), NCI‐H460 (human lung cancer), HepG2 (liver hepatocellular carcinoma) and MCF‐7 (human breast cancer) cell lines.
Investigation on gasification of coffee husk inCO2,H2O, and mixed atmospheres
Authors: Nam Nguyen Hong , Ngoc Cao Thi Anh , Van Bay Tran 
Published: March 2024

AbstractCoffee husk, a residue from coffee production, could become a potential feedstock for gasification if a comprehensive engineering profile of this feedstock is well established. This study focused on investigating the coffee husk characteristics and its behaviors during pyrolysis and gasification. The proximate analysis results showed that coffee husk had a high volatile matter of 69.8 %. However, the high ash content (9.2 %) should be considered due to its negative contribution to the system. The higher heating value (HHV) of coffee husk was 18.3 MJkg‐1, comparable with woody biomass. The TGA‐ DTG results showed that the degradation of coffee husk began at 245oC and achieved the maximum weight loss rate (Rmax= 0.4 %oC‐1) at 310oC. Coffee husk char gasification under 20 % H2O (in N2) was about 2 times faster than under 20 % CO2(in N2), quite similar to wood gasification. In particular, an inhibitory effect between CO2and H2O on reactivity during gasification in the mixed atmosphere was observed. Database and results from this study would provide useful information for the design or modeling of an efficient coffee husk gasifier.
Investigation on gasification of agricultural wastes: the case of macadamia husk
Authors: Linh Vu Ngoc , Van Dong Nguyen , Nam Nguyen Hong 
Published: March 2024

AbstractMacadamia husk, an overlooked residue of macadamia production, could become a promising feedstock for gasification with the help of extensive engineering knowledge. This study aimed at establishing a comprehensive database of the macadamia husk's characteristics as well as its behaviors during the whole gasification process. The results showed a high heating value of macadamia husk (17.47 MJ/kg) along with its low ash content (3.42 wt%), which is very suitable for thermo‐conversion processes. However, with a relatively high moisture content (15.72 wt%), macadamia husk might require additional pre‐treatment such as drying. The thermal decomposition of macadamia husk, determined through the TGA‐DTG technique, began at 220 °C and reached a maximum mass reduction rate (Rmax= 0.41 %/°C) at 295 °C. The gasification conversion rate was conducted under three distinctive atmospheres: carbon dioxide gasification (20 % CO2in N2), steam gasification (20 % H2O in N2), and their mixed atmosphere were finished after 560, 495, and 395 s, respectively. The resulting database of this study would be of great use for the design, modeling as well as optimization of a macadamia husk gasifier.
Characteristics of porous spherical LaFeO3 as ammonia gas sensing material
Authors: Nga Phan Thi To , My Dinh Thi Tra , Duc Nguyen Minh , Kien Pham Trung , Nhan Phan Chi , Tu Nguyen Cong , Huyen Pham Thanh 
Published: March 2024

AbstractPorous spherical LaFeO3 (PS‐LFO) sample was prepared using a simple hydrothermal method and found to be a potential gas sensor for NH3 detection. Structural characteristic of the sample was examined by several techniques, including X‐ray diffraction (XRD), scanning electron microscopy (SEM), and transmission electron microscopy (TEM). XRD investigation confirmed the formation of porous spherical LaFeO3 with a perovskite phase. TEM and SEM results revealed the porous structure of the material. The presence of functional groups was confirmed using Fourier transform infrared spectroscopy (FT‐IR). Orthorhombic porous spherical LaFeO3 calcined at 700 oC was employed as a gas sensor for detection of ammonia gas. The results revealed that PS‐LFO‐based sensor showed p‐type gas sensing behavior with good sensitivity, rapid response, and sub‐ppm detection limit to ammonia gas at 325 oC.
Decomposition of glyphosate in water by peroxymonosulfate activated with CuCoFe‐LDH material
Authors: Dung Nguyen Trung , Thao Vu Dinh , Huy Nguyen Nhat 
Published: March 2024

AbstractIn this study, the CuCoFe‐layered double hydroxide was employed for the degradation of glyphosate in water via peroxymonosulfate (PMS) activation. Scanning electron microscopy, X‐ray powder diffraction, energy‐dispersive X‐ray spectroscopy, Fourier‐transform infrared spectroscopy, and Brunauer‐Emmett‐Teller analyses were used to characterize the material. The effects of the catalytic system, initial solution pH, and catalyst and PMS dose on the degradation efficiency of glyphosate were investigated. The results indicated that after 6 min the CuCoFe‐LDH/PMS system can degrade 99.54 % of glyphosate (100 mg/L) using 100 mg/L of CuCoFe‐LDH, 200 mg/L of PMS, and pH 11. In addition, radical quenching experiments prove that the reactive oxygen species (e.g., SO4●‐, HO●, O2●–, and 1O2) are formed and SO4●‐ plays a decisive role in glyphosate degradation. Moreover, the CuCoFe‐LDH catalyst is reusable and stable with a glyphosate removal efficiency of 90.34 % after five continuous degradation cycles.
Synthesis of two 2,3,4,5‐tetrahydrooxepin‐7‐ylamino)benzoate derivatives as antibacterial agents against Escherichia coli and Staphylococcus aureus
Authors: Maria López‐Ramos , Lauro Figueroa‐Valverde , Francisco Díaz‐Cedillo , Ricardo Gobato , Areza Heidari , Marcela Rosas‐Nexticapa , Virginia Mateu‐Armad Maria , Magdalena Alvarez‐Ramirez 
Published: March 2024

AbstractSome protocols have been used to preparation of oxepine analogs using some substances which require special conditions such as higher‐temperatures or differences in the pH. The objective of this study was to synthesize two new oxepine‐derivatives from a Bicyclo[6.1.0]‐alkyne analog. Besides, the antibacterial effect against Escherichia coli and Staphylococcus aureus was determinate. The results showed that protocols used for synthesis of two oxepine analogs do not require special conditions to give a good yielding. Other data showed that oxepine analogs decreased the growth bacterial of Escherichia coli and Staphylococcus aureus. In conclusion, in this investigation a facile method for the synthesis of two oxepine derivatives is reported; in addition, these compounds could be good candidates as antibacterial reagents.
Development of an efficient protocol for the synthesis and molecular docking studies of Pyrimidine containing 1,2,4‐triazolo[3,4‐b]‐1,3,4‐thiadiazol‐3‐yl) thio)‐1‐phenylethanone derivatives as promising anticancer agents
Authors: Marupati Siddhartha , Kasula Susmitha , Satheesh B , Bireddy Srinivasa Reddy , Eppakayala Laxminarayana 
Published: March 2024

AbstractPyrimidine containing 1,2,4‐triazolo[3,4‐b]‐1,3,4‐thiadiazol‐3‐yl)thio)‐1‐phenylethanone derivatives shows superior biological activity. In this view, we synthesized a combination of Pyrimidine and triazolo thiadiazole. The target compounds (4a‐o) were synthesized using 5‐methylpyrimidine‐2‐carboxylic acid (1), 4‐amino‐4H‐1,2,4‐triazole‐3,5‐dithiol (2) as starting materials. The prepared compounds were analyzed by spectral analysis and docking studies were carried out into the active site of enzyme dihydrofolate reductase (DHFR), [PDB ID: 3NU0]) using Flare GUI software. The docking outcome revealed that these derivatives have good LFdG score ranging from‐8.0 to ‐10.53 kcal/mol. According to the most recent research, they could be even better to make them even more effective against cancer.
Preparation of electrospun hybrid polyacrylonitrile nanofibers containing TiO2/Fe3O4 and their capsaicinoids adsorption applications
Authors: Salehipour Masoud , Rezaei Shahla , Haddad Reza , Mogharabi‐Manzari Mehdi 
Published: March 2024

AbstractCapsaicinoids are a group of alkaloids responsible for the pungent and spicy flavor in chili peppers, with bioactive properties. Spray of pepper made from the active ingredient of capsicum oleoresin and other inert ingredients. In this study, polyacrylonitrile (PAN)/TiO2/Fe3O4 composite nanofiber was prepared by electrospinning method. To optimize the factors effecting diameter of membrane, Taguchi method was applied. Optimum conditions such as 9 wt% PAN, 10 wt% TiO2/Fe3O4, voltage 10 kV, and 20 cm needle tip‐to‐collector distance were selected. The specific surface area of nanofiber, 10.51 m2g‐1, was confirmed by nitrogen sorption isotherm analysis. Then, nanofiber was used as a new absorbent membrane for adsorption of capsaicinoids. After optimizing conditions using Central Composite Design (CCD), the high efficincy was obtained by 50 mg/mL nanofiber membrane, which exhibited about 96 % adsorption efficiency after 10 min contact time for 1 mg/mL of capsaicinoids. The obtained membrane could be reused for capsicinoids adsorption with high efficiency for multiply times. The results showed that the obtained nanofiber membrane has the great potential to be used in protective clothing and chemical masks to absorb the active ingredients in spray pepper.
B and Au dopedZnOandZnO/Cu(111) bilayer films: ADFTinvestigation
Authors: Thang Ho Viet , Tram Do Vu Thuy , Thong Pham Le Minh , Quang Duong Tuan , Nam Pham Cam 
Published: March 2024

AbstractsThe structural and electronic properties of B and Au doped graphite‐like ZnO and ZnO/Cu(111) bilayer films have been investigated by using the DFT + U scheme including dispersion correction and compared to that of undoped materials. The differences in electronic properties of the B and Au doped ZnO and ZnO/Cu(111) films compared to undoped materials were probed by CO adsorption. The same oxidation state of B (+3) was observed for B doped ZnO and ZnO/Cu(111) bilayer films. However, an excess electron associated with B doping is delocalized over the conduction band of ZnO, while it transfers to underlying Cu support of ZnO/Cu(111). This is evidenced by a much large redshift of CO frequency on B doped ZnO versus the small redshift of CO frequency on B doped ZnO/Cu(111). At variance, the oxidation state of Au dopant was reduced from +2 (5d9) for Au doped ZnO to +1 (5d10) for Au doped ZnO/Cu(111) films. This is due to the charge transfer from Cu support to doped Au which results in the stronger binding of CO on Au doped ZnO/Cu(111) compared to ZnO bilayer films. However, a slight difference in CO frequency was found for CO bound to Au doped ZnO and ZnO/Cu(111).
Synthesis and characterization of ethyl‐6‐methyl‐2‐oxo‐4‐(3‐(2,4,5‐trifluorobenzamido)phenyl)‐1,2,3,4‐tetrahydropyrimidine‐5‐carboxylate. A DFT approach
Authors: Adaikalaraj C. , Bhakiaraj D. , Asha Radhakrishnan Nandini , Sandosh Thiruthuvadevaraj Antony , Manivarman S. , Paularokiadoss Francisxavier 
Published: March 2024

AbstractThis study details the synthesis and spectrum analysis of ethyl‐6‐methyl‐2‐oxo‐4‐(3‐(2,4,5‐trifluorobenzamido)phenyl)‐1,2,3,4‐tetrahydropyrimidine‐5‐carboxylate (TFPPC). Hydrogen bonding between the carboxylate side chain and the dihydropyrimidine ring bearing the methyl group is caused via the C30–H31–O22 interaction. 2.475 and 2.236 are the intramolecular hydrogen bonds in these two O22H31 and O38H15 molecules, respectively. We were able to establish the optical characteristics of this unique (TFPPC) molecule using the polar relationship, which was utilized to forecast the change in hyperpolarizability. To study the optical band gap between valence and conduction bands and the electrostatic potential of the molecule, DFT simulations were used. The docking experiments were performed to theoretically assess the antibacterial capabilities of the chemical. Staphylococcus aureus is more efficient against Bacillus subtilis in terms of antibacterial activity. Feature drug development may take into account the compound's drug‐like properties. Toxicological predictions show that the molecule is less harmful, and its in‐silico properties are significant.
Corrosion inhibitors for carbon steel: A review
Authors: Desai Pradnya D. , Pawar Chetan B. , Avhad Madhavi S. , More Aarti P. 
Published: March 2024

AbstractCorrosion inhibitors are one of the practical and cost‐effective way of preventing and inhibiting corrosion. An inhibitor's primary function includes creating a barrier by forming one or more molecular layers to protect against corrosive attacks. Organic molecules are one of the most popular, efficient, and practical corrosion inhibitors, and all studies demonstrate that organic compounds, preferentially those containing nitrogen (N), sulphur (S), and oxygen (O), have high inhibitory efficiency. Also, corrosion inhibitors include inorganic compounds. Since inorganic and organic inhibitors are both toxic and expensive; emphasis is being placed on developing green corrosion inhibitors as well as on modification of inhibitors. We are focusing on carbon steel (CS) substrate in this review as it is the first‐line material and is widely employed in various industrial applications. Whereas corrosion resistance of CSs in acidic environments is a constantly evolving topic, working on better performance of CSs as more cost‐effective alternatives to other alloys.
Effect of substituent on the rate of reaction between 4Y‐ArNH2 (Y = H, F, Cl, CH3, OCH3, NH2, N(CH3)2, CF3, CN, NO2) with CH3OO• in the gas phase
Authors: Thao Pham Thi Thu , Trang Vo Quoc , Hai Pham Thanh , Thong Nguyen Minh , Phuong Nguyen Thi Dong , Oanh Doan Thi Yen , Nam Pham Cam 
Published: March 2024

AbstractEffect of substituent (Y), including halogen (F and Cl), electron donating (ED) and electron withdrawing (EW) group on the thermoparameters and kinetic behavior of reactions between 4Y‐ArNH2 and CH3OO• was computationally studied using density functional theory (DFT) at M05‐2X/6‐311++G(d,p) method in combination with the transition state theory (TST) in Eyringpy program. Based on the three mechanisms of reaction between 4Y‐ArNH2 and CH3COO•, namely the hydrogen transfer (HAT/PCET), single electron transfer ‐ proton transfer (SET‐PT), and sequential proton loss electron transfer (SPLET), the effects on the thermoparameters involved in these mechanisms were investigated. ED group reduces the bond dissociation energy (BDE) and ionization energy (IE) then also increases the rate of hydrogen transfer reaction of 4Y‐ArNH2 and CH3OO•. Hydrogen atom transfer reaction of ArNH2 with CH3OO• at 298.15 K in the gas phase preferably takes place via PCET with the rate constant kPCET of 1.19×10‐19 cm3.molecule‐1.s‐1 is higher than that of kHAT of 2.19×10‐20 cm3.molecule‐1.s‐1. The rate constants of all 4Y‐ArNH2 + CH3OO• reactions were also reported and PCET mechanism is dominated with the branching ratio (Γ%) ranging from 73 % to 95 %.
Shallot peel (Allium ascalonicum L.) extract, the antioxidative, antibacterial properties and fish preservation capacity
Authors: Anh Phan Thi Hoang , Truc Le Thao Gia , An Tran Thi Tuong 
Published: March 2024

AbstractThis study aimed to extract and evaluate some properties and the capability of phenolic components from shallot (Allium ascalonicum L.) peels for usage as fish preservative. It was found that shallot peels extracted twice with 70 % ethanol solvent, within 60 minutes, at 60 oC and the ratio of solid/liquid 1/20 (g/mL) gave highest polyphenol and flavonoid yields. Total polyphenol content and total flavonoid content of the extract were 224.34±5.66 mg GAE/g DW and 255.11±4.35 mg QE/g DW, respectively. The extract demonstrated potent DPPH scavenging capacity with IC50 value of 16.77±0.23 μg/mL and high antibacterial activities on Bacillus subtilis, Escherichia coli and Staphylococcus aureus with MIC values were 224, 160 and 224 μg/mL, respectively. Through measuring PV, TBARS values of basa catfish fillets coated with the extract suspension, it was observed that shallot peel extracts could strongly inhibit lipid oxidation. Suspension of 3 % extract displayed inhibitory capacity comparable to that of 200 ppm BHT, a commercially employed antioxidant, after 3 days in refrigerator conditions (4 °C) and up to 4 weeks in deep‐freezing conditions (‐18 °C).