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Molecules (Basel, Switzerland) Jun 2024The complex and variable structure of subsurface oil reservoirs as well as the small pore throat size of reservoirs make it extremely important to investigate the effect...
The complex and variable structure of subsurface oil reservoirs as well as the small pore throat size of reservoirs make it extremely important to investigate the effect of oil-water-rock interactions for enhancing oil recovery. In this paper, the powder wettability of oil sand with different polar solvents was investigated using the improved Washburn capillary rise method, and the surface free energy of oil sand was calculated in combination with the OWRK method. In addition, the wettability of anionic surfactants HABS and PS solutions on the surface of oil sand was determined, and it showed that their wetting rates showed different trends after CMC (critical micelle concentration). The C×cosθ value of HABS decreased significantly with increasing concentration, whereas PS showed little changes. This may be related to the aggregate structure formed by HABS on the oil sand surface. Meanwhile, the interfacial free energy between crude oil and oil sand was obtained by crude oil-to-oil sand wetting experiments, and found that the wetting rate of crude oil to oil sand was much lower than that of solvents and surfactants. In combination with the above results and the oil-water interfacial tension (IFT), the oil-water-rock three-phase contact angle and the work of adhesion between the crude oil and the solid were obtained by Young's equation. From the three-phase contact angle results, it can be found that the contact angle values of both HABS and PS are obviously higher than that of the simulated water, and both HABS and PS have the ability to significantly reduce the work of adhesion, which shows a strong ability to strip the oil film on the surface of the solid. The research results of this paper are helpful to understand the oil displacement mechanism of chemical flooding in reservoir pores, which is of great significance for improving oil recovery.
PubMed: 38930943
DOI: 10.3390/molecules29122878 -
Molecules (Basel, Switzerland) Jun 2024Fe/Cu bimetallic catalysts have a synergistic effect that can effectively enhance catalytic activity, so Fe/Cu bimetallic catalysts have been extensively studied....
Fe/Cu bimetallic catalysts have a synergistic effect that can effectively enhance catalytic activity, so Fe/Cu bimetallic catalysts have been extensively studied. However, the efficacy and mechanisms of Fe/Cu bimetallic catalysts' peroxidation activation have rarely been explored. In this study, Fe/Cu bimetallic materials were fabricated to catalyze different oxidizing agents, including peroxymonosulfate (PMS), peroxydisulfate (PDS), peroxyacetic acid (PAA), and hydrogen peroxide (HO), for the degradation of sulfamethoxazole (SMX). The Fe/Cu/oxidant systems exhibited an excellent degradation efficiency of sulfamethoxazole (SMX). In the Fe/Cu/PMS, Fe/Cu/PDS, and Fe/Cu/PAA systems, the main reactive oxygen species (ROS) responsible for SMX degradation were hydroxyl radical (OH) and singlet oxygen (O), while the main ROS was only OH in the HO system. The differences in the surface structure of the materials before and after oxidation were examined, revealing the presence of a large amount of flocculent material on the surface of the oxidized PMS material. Anion experiments and actual body experiments also revealed that the PMS system had a strong anti-interference ability. Finally, a comprehensive comparison concluded that the PMS system was the optimal system among the four oxidation systems. Overall, this work revealed that the PMS oxidant has a better catalytic degradation of SMX compared to other oxidizers for Fe/Cu, that PMS generates more ROS, and that the PMS system has a stronger resistance to interference.
PubMed: 38930932
DOI: 10.3390/molecules29122868 -
Molecules (Basel, Switzerland) Jun 2024A promising method was established for the determination of nine halobenzoquinones (HBQs) in potable water by membrane solid-phase extraction (MSPE) pretreatment and the...
A promising method was established for the determination of nine halobenzoquinones (HBQs) in potable water by membrane solid-phase extraction (MSPE) pretreatment and the liquid chromatography-mass spectrometry (LC-MS) method. A 500 mL water sample was taken for enrichment by the SDB-RPS membrane, which was previously activated by methanol and ultrapure water. The sample was eluted with methanol and re-dissolved with the initial mobile phase after nitrogen blowing. Then, it was detected in negative ion mode using the working curve, and HBQs were quantified by the external standard method. The linearity was satisfactory in the concentration range of 4-1000 ng/L, with correlation coefficients of 0.9963~0.9994. The recoveries were 73.5~126.6% at three spiked levels, with relative standard deviations (RSDs) of 6.8~15.5%. The limits of detection (LOD, S/N = 3) values were 0.1~0.7 ng/L. The results demonstrate that the MSPE-LC-MS method is reliable, rapid, and sensitive for the simultaneous analysis of nine HBPs in potable water.
Topics: Solid Phase Extraction; Chromatography, Liquid; Benzoquinones; Drinking Water; Mass Spectrometry; Limit of Detection; Water Pollutants, Chemical; Liquid Chromatography-Mass Spectrometry
PubMed: 38930920
DOI: 10.3390/molecules29122856 -
Molecules (Basel, Switzerland) Jun 2024This study presents fibers based on methacrylic acid-methyl methacrylate (Eudragit L100) as Cu(II) adsorbents, resulting in antimicrobial complexes. Eudragit L100, an...
This study presents fibers based on methacrylic acid-methyl methacrylate (Eudragit L100) as Cu(II) adsorbents, resulting in antimicrobial complexes. Eudragit L100, an anionic copolymer synthesized by radical polymerization, was electrospun in dimethylformamide (DMF) and ethanol (EtOH). The electrospinning process was optimized through a 2-factorial design, with independent variables (copolymer concentration and EtOH/DMF volume ratio) and three repetitions at the central point. The smallest average fiber diameter (259 ± 53 nm) was obtained at 14% / Eudragit L100 and 80/20 EtOH/DMF volume ratio. The fibers were characterized using scanning electron microscopy (SEM), infrared spectroscopy in attenuated total reflectance mode (FTIR-ATR), and differential scanning calorimetry (DSC). The pseudo-second-order mechanism explained the kinetic adsorption toward Cu(II). The fibers exhibited a maximum adsorption capacity (q) of 43.70 mg/g. The DSC analysis confirmed the Cu(II) absorption, indicating complexation between metallic ions and copolymer networks. The complexed fibers showed a lower degree of swelling than the non-complexed fibers. The complexed fibers exhibited bacteriostatic activity against Gram-negative () and Gram-positive () bacteria. This study successfully optimized the electrospinning process to produce thin fibers based on Eudragit L100 for potential applications as adsorbents for Cu(II) ions in aqueous media and for controlling bacterial growth.
Topics: Copper; Polymethacrylic Acids; Anti-Infective Agents; Adsorption; Spectroscopy, Fourier Transform Infrared; Staphylococcus aureus; Methacrylates; Kinetics; Calorimetry, Differential Scanning; Microbial Sensitivity Tests
PubMed: 38930901
DOI: 10.3390/molecules29122835 -
Molecules (Basel, Switzerland) Jun 2024Intracellular tau fibrils are sources of neurotoxicity and oxidative stress in Alzheimer's. Current drug discovery efforts have focused on molecules with tau fibril...
Exploring Tau Fibril-Disaggregating and Antioxidating Molecules Binding to Membrane-Bound Amyloid Oligomers Using Machine Learning-Enhanced Docking and Molecular Dynamics.
Intracellular tau fibrils are sources of neurotoxicity and oxidative stress in Alzheimer's. Current drug discovery efforts have focused on molecules with tau fibril disaggregation and antioxidation functions. However, recent studies suggest that membrane-bound tau-containing oligomers (mTCOs), smaller and less ordered than tau fibrils, are neurotoxic in the early stage of Alzheimer's. Whether tau fibril-targeting molecules are effective against mTCOs is unknown. The binding of epigallocatechin-3-gallate (EGCG), CNS-11, and BHT-CNS-11 to in silico mTCOs and experimental tau fibrils was investigated using machine learning-enhanced docking and molecular dynamics simulations. EGCG and CNS-11 have tau fibril disaggregation functions, while the proposed BHT-CNS-11 has potential tau fibril disaggregation and antioxidation functions like EGCG. Our results suggest that the three molecules studied may also bind to mTCOs. The predicted binding probability of EGCG to mTCOs increases with the protein aggregate size. In contrast, the predicted probability of CNS-11 and BHT-CNS-11 binding to the dimeric mTCOs is higher than binding to the tetrameric mTCOs for the homo tau but not for the hetero tau-amylin oligomers. Our results also support the idea that anionic lipids may promote the binding of molecules to mTCOs. We conclude that tau fibril-disaggregating and antioxidating molecules may bind to mTCOs, and that mTCOs may also be useful targets for Alzheimer's drug design.
Topics: tau Proteins; Molecular Dynamics Simulation; Machine Learning; Molecular Docking Simulation; Humans; Protein Binding; Antioxidants; Amyloid; Catechin; Protein Aggregates
PubMed: 38930883
DOI: 10.3390/molecules29122818 -
Molecules (Basel, Switzerland) Jun 2024Miniaturized weak affinity chromatography is emerging as an interesting alternative to conventional biophysical tools for performing fragment-screening studies in the...
Miniaturized weak affinity chromatography is emerging as an interesting alternative to conventional biophysical tools for performing fragment-screening studies in the context of fragment-based drug discovery. In order to push back the analytical limits, it is necessary not only to control non-specific interactions with chromatographic support, but also to adapt this methodology by comparing the results obtained on an affinity column to a control column. The work presented in this study focused on fragment screening that targets a model membrane protein, the adenosine A2A receptor, embedded in nanodiscs (NDs) as biomimetic membranes. By studying the retention behavior of test fragment mixtures on supports modified with different types of NDs, we were able to determine the contribution of ND-related non-specific interactions, in particular the electrostatic effect of anionic phospholipids and the hydrophobic effect of neutral phospholipids. Different strategies for the preparation of control columns (empty NDs, orthosteric site blocking) were investigated and are presented for the first time. With these two types of control columns, the screening enabled the identification of two new fragments of AAR, which were confirmed by competition experiments and whose K values, estimated directly during the screening or after the competition experiments in frontal mode, were in good agreement.
Topics: Ligands; Chromatography, Affinity; Nanostructures; Receptor, Adenosine A2A; Membrane Proteins; Protein Binding; Humans; Phospholipids; Hydrophobic and Hydrophilic Interactions; Drug Discovery
PubMed: 38930880
DOI: 10.3390/molecules29122814 -
Molecules (Basel, Switzerland) Jun 2024This study examined the possibility of using various types of waste paper-used newsprint (NP), used lightweight coated paper (LWC), used office paper (OP), and used...
This study examined the possibility of using various types of waste paper-used newsprint (NP), used lightweight coated paper (LWC), used office paper (OP), and used corrugated cardboard (CC)-for the removal of anionic dyes, Acid Red 18 (AR18) and Acid Yellow 23 (AY23), and cationic dyes, Basic Violet 10 (BV10) and Basic Red 46 (BR46), from aqueous solutions. The scope of this research included the characterization of sorbents (FTIR, SEM, BET surface area, porosity, pH, effectiveness of water coloration), determination of pH effect on the effectiveness of dye sorption, sorption kinetics (pseudo-first-order model, second-order model, intraparticular diffusion model), and the maximum sorption capacity (Langmuir models and Freundlich model) of the tested sorbents. The use of waste paper materials as sorbents was found to not pose any severe risk of aquatic environment contamination. AR18, AY23, and BV10 sorption intensities were the highest at pH 2, and that of RB46 at pH 6. The waste paper sorbents proved particularly effective in removing cationic dyes, like in the case of, e.g., NP, which had a sorption capacity that reached 38.87 mg/g and 90.82 mg/g towards BV10 and BR46, respectively, and were comparable with that of selected activated carbons (literature data).
PubMed: 38930873
DOI: 10.3390/molecules29122809 -
Molecules (Basel, Switzerland) Jun 2024The genome-the source of life and platform of evolution-is continuously exposed to harmful factors, both extra- and intra-cellular. Their activity causes different types...
The genome-the source of life and platform of evolution-is continuously exposed to harmful factors, both extra- and intra-cellular. Their activity causes different types of DNA damage, with approximately 80 different types of lesions having been identified so far. In this paper, the influence of a clustered DNA damage site containing imidazolone (Iz) or oxazolone (Oz) and 7,8-dihydro-8-oxo-2'-deoxyguanosine (dG) on the charge transfer through the double helix as well as their electronic properties were investigated. To this end, the structures of , d[AIzAGA]*d[TCTCT], and , d[AOzAGA]*d[TCTCT], were optimized at the M06-2X/6-D95**//M06-2X/sto-3G level of theory in the aqueous phase using the ONIOM methodology; all the discussed energies were obtained at the M06-2X/6-31++G** level of theory. The non-equilibrated and equilibrated solvent-solute interactions were taken into consideration. The following results were found: (A) In all the discussed cases, dG showed a higher predisposition to radical cation formation, and B) the excess electron migration toward Iz and Oz was preferred. However, in the case of , the electron transfer from Oz to complementary C was noted during vertical to adiabatic anion relaxation, while for , it was settled exclusively on the Iz moiety. The above was reflected in the charge transfer rate constant, vertical/adiabatic ionization potential, and electron affinity energy values, as well as the charge and spin distribution. It can be postulated that imidazolone moiety formation within the CDL ds-oligo structure and its conversion to oxazolone can significantly influence the charge migration process, depending on the C2 carbon hybridization or . The above can confuse the single DNA damage recognition and removal processes, cause an increase in mutagenesis, and harm the effectiveness of anticancer therapy.
Topics: DNA Damage; Imidazoles; Oxazolone; 8-Hydroxy-2'-Deoxyguanosine; DNA; Models, Molecular; Deoxyguanosine; Thermodynamics
PubMed: 38930820
DOI: 10.3390/molecules29122754 -
Molecules (Basel, Switzerland) Jun 2024In this work, we synthesized and confirmed the structure of several alkaloid N-oxides using mass spectrometry and Fourier-transform infrared spectroscopy. We also...
In this work, we synthesized and confirmed the structure of several alkaloid N-oxides using mass spectrometry and Fourier-transform infrared spectroscopy. We also investigated their reduction mechanisms using voltammetry. For the first time, we obtained alkaloid N-oxides using an oxidation reaction with potassium peroxymonosulfate as an oxidant. The structure was established based on the obtained fragmentation mass spectra recorded by LC-Q-ToF-MS. In the FT-IR spectra of the alkaloid N-oxides, characteristic signals of N-O group vibrations were recorded (bands in the range of 928 cm⁻ to 971 cm⁻), confirming the presence of this functional group. Electrochemical reduction studies demonstrated the reduction of alkaloid N-oxides at mercury-based electrodes back to the original form of the alkaloid. For the first time, the products of the electrochemical reduction of alkaloid N-oxides were detected by mass spectrometry. The findings provide insights into the structural characteristics and reduction behaviors of alkaloid N-oxides, offering implications for pharmacological and biochemical applications. This research contributes to a better understanding of alkaloid metabolism and degradation processes, with potential implications for drug development and environmental science.
Topics: Alkaloids; Oxides; Spectroscopy, Fourier Transform Infrared; Oxidation-Reduction; Electrochemical Techniques; Molecular Structure; Mass Spectrometry; Electrodes
PubMed: 38930787
DOI: 10.3390/molecules29122721 -
Micromachines May 2024Recently, various kinds of micro- and nanofluidic functional devices have been proposed, where a large surface-to-volume ratio often plays an important role in nanoscale...
Recently, various kinds of micro- and nanofluidic functional devices have been proposed, where a large surface-to-volume ratio often plays an important role in nanoscale ion transport phenomena. Ionic current analysis methods for ions, molecules, nanoparticles, and biological cells have attracted significant attention. In this study, focusing on ionic current rectification (ICR) caused by the separation of cation and anion transport in nanochannels, we successfully induce electrodiffusioosmosis with concentration differences between protons separated by nanochannels. The proton concentration in sample solutions is quantitatively evaluated in the range from pH 1.68 to 10.01 with a slope of 243 mV/pH at a galvanostatic current of 3 nA. Herein, three types of micro- and nanochannels are proposed to improve the stability and measurement accuracy of the current-voltage characteristics, and the ICR effects on pH analysis are evaluated. It is found that a nanochannel filled with polyethylene glycol exhibits increased impedance and an improved ICR ratio. The present principle is expected to be applicable to various types of ions.
PubMed: 38930669
DOI: 10.3390/mi15060698