Bond Interactions Research Articles

Study of the effect of N, N-diethyl hydroxyl amine/multi-layered graphene oxide hybrid on reducing cathodic delamination and increasing corrosion resistance of epoxy coating on steel substrate

In this study, a hybrid of multi-layered graphene oxide (MLGO) and oxygen absorbent corrosion inhibitor N, N-diethyl hydroxylamine (DEHA) was investigated. The nano hybrid was prepared in order to reduce the amount of cathodic delamination and increase the corrosion resistance of the epoxy coating. Epoxy coatings were prepared using the optimal percentage of 0.75 wt. % of the nano hybrid with different ratios between MLGO and DEHA like (1:2), (1:1) and (2:1). Mapping energy-dispersive X-ray spectroscopy, thermo gravimetry analysis and Fourier transform infrared (FT-IR) analysis indicated the uniform distribution of the inhibitor throughout the MLGO structure and the hydrogen bond interactions between them. The results of FT-IR spectroscopy: attenuated total reflectance test after six months confirmed the presence and stability of the inhibitor in the coating. Also, the results of 800 h of salt spray test and the long-term electrochemical impedance test after 7 months showed that the epoxy coating, containing MLGO-DEHA (1:2) had the highest corrosion resistance (2.54 × 107 Ω cm2) and the lowest cathodic delamination (15.9%). The results were also confirmed by cathodic delamination and pull-off adhesion tests.

Aluminum Fluorides as Noncovalent Lewis Acids in Proteins: The Case of Phosphoryl Transfer Enzymes.

The Protein Data Bank (PDB) was scrutinized for the presence of noncovalent O ⋅ ⋅ ⋅ Al Triel Bonding (TrB) interactions, involving protein residues (e. g. GLU and GLN), adenosine/guanine diphosphate moieties (ADP and GDP), water molecules and two aluminum fluorides (AlF3 and AlF4 -). The results were statistically analyzed, revealing a vast number of O ⋅ ⋅ ⋅ Al contacts in the active sites of phosphoryl transfer enzymes, with a marked directionality towards the Al σ-/π-hole. The physical nature of the TrBs studied herein was analyzed using Molecular Electrostatic Potential (MEP) maps, the Quantum Theory of Atoms in Molecules (QTAIM), the Non Covalent Interaction plot (NCIplot) visual index and Natural Bonding Orbital (NBO) studies. As far as our knowledge extends, it is the first time that O ⋅ ⋅ ⋅ Al TrBs are analyzed within a biological context, participating in protein trapping mechanisms related to phosphoryl transfer enzymes. Moreover, since they are involved in the stabilization of aluminum fluorides inside the protein's active site, we believe the results reported herein will be valuable for those scientists working in supramolecular chemistry, catalysis and rational drug design.

Chalcogen Bond-Driven Alkylations: Selenoxide-Pillar[5]arene As A Recyclable Catalyst For Displacement Reactions In Water.

A novel strategy to catalyze alkylation reactions through chalcogen bond interaction using a supramolecular structure is presented herein. Utilizing just 1.0 mol% of selenoxide-pillar[5]arene (P[5]SeO) as the catalyst we achieved efficient catalysis in the cyanation of benzyl bromide in water. Our approach demonstrated high efficiency and effectiveness, with the results supported by designed control experiments and theoretical models, highlighting the catalytic effect of the pillar[5]arene through noncovalent interactions. Quantum-chemical calculations (ωB97X-D/def2-TZVP@SMD) pointed out that the catalyzed cyanation reaction followed an SN2-like mechanism, with energy barriers (ΔH‡) ranging from 16.7 to 18.2 kcal mol-1, exhibiting dissociative character depending on the para-substituent. 1H NMR analysis revealed that P[5]SeO acted as a catalyst through inclusion complex formation, facilitating the transfer of the electrophilic substrate to the aqueous solution for nucleophilic displacement. Our reaction protocol proved applicable to various substrates, including aromatic and alpha-carbonyl derivatives. The use of sodium azide as the nucleophile was also feasible. Importantly, our method allowed scalability, and the catalyst P[5]SeO could be recovered and reused effectively for multiple reaction cycles, showcasing sustainability.

Boosting mRNA-Engineered Monocytes via Prodrug-Like Microspheres forBone Microenvironment Multi-Phase Remodeling.

Monocytes, as progenitors of macrophages and osteoclasts, play critical roles in various stages of bone repair, necessitating phase-specific regulatory mechanisms. Here, icariin (ICA) prodrug-like microspheres (ICA@GM) are developed, as lipid nanoparticle (LNP) transfection boosters, to construct mRNA-engineered monocytes for remodeling the bone microenvironment across multiple stages, including the acute inflammatory and repair phases. Initially, ICA@GM is prepared from ICA-conjugated gelatin methacryloyl via a microfluidics system. Then, monocyte-targeting IL-4 mRNA-LNPs are then prepared and integrated into injectable microspheres (mRNA-ICA@GM) via electrostatic and hydrogen bond interactions. After bone-defect injection, LNPs are controlled released from mRNA-ICA@GM within 3 days, rapidly transfecting monocytes for monocyte IL-4 mRNA-engineering, which effectively suppressed acute inflammatory responses via polarization programming and paracrine signaling. Afterwards, ICA is sustainably released as well via cleavable boronate esters across multiple stages, cooperatively boosting the mRNA-engineered monocytes to inhibit coenocytic fusion and osteoclastic function. Both in vitro and in vivo data indicated that mRNA-ICA@GM can not only reverse the inflammatory environment but also suppress monocyte-derived osteoclast formation to accelerate bone repair. In summary, mRNA-engineered monocytes and ICA prodrug-like microspheres are combined to achieve long-lasting multi-stage bone microenvironment regulation, offering a promising repair strategy.

Systematic analysis of natural topoisomerase I inhibitors from Forsythiae Fructus by ultrafiltration-UPLC-ESI-MS/MS, pharmacophore modelling, and molecular dynamics simulation

This study conducted a systematic analysis to explore natural DNA topoisomerase I (topo I) inhibitors from Forsythiae Fructus (FF). Crude extract of FF exhibited notable toxic and anti-proliferative effects on A549 cells. A total of 36 components were identified using bioaffinity ultrafiltration UPLC-ESI-MS/MS. Pinoresinol, 1,8-dihydrox­yanthraquinone, quercetin, and lariciresinol were screened as topo I inhibitors. Their ESI fragmentation patterns were analysed. An obvious repair effect on damaged DNA strands was observed by topo I inhibitory binding assay. Moreover, a common feature-based pharmacophore model was constructed and another 7 topo I inhibitors were screened. Molecular docking indicated that hydrogen bond, π-anion, and π-alkyl interaction were major interactions. Molecular dynamics simulation revealed important residues determining the binding of amentoflavone, forsythoside B and topo I. The results improved current understanding of natural topo I inhibitors from FF. Moreover, the combination of multi-disciplinary approaches provided a new tool to investigate natural antitumor products.

Identification of the degree of aging and adsorption behaviors of the naturally aged microplastics

Microplastics (MPs) inevitably experienced various aging processes in nature may exhibit varied and complex interfacial interactions with adjacent species. Therefore, clarifying the possible interfacial interactions between naturally aged MPs and organic pollutants is of great significance to assess the actual behaviors of MPs in the environment. Here several plastic packaging materials after use were employed as the raw materials and representatives of naturally aged MPs, the alteration of surface characteristics, especially the degree of aging and the adsorption properties of MPs for anionic and cationic dyes were investigated. The types and the degree of aging of MPs were identified, and the variation of oxygen-containing functional groups (carbonyl, hydroxyl, and ester groups), the hydrophilicity and surface charge character were characterized. The fitting results of kinetics and isotherm models indicated that the adsorption was mainly multi-layer on heterogeneous surfaces, with hydrogen bonding, electrostatic attraction, polar interaction, and hydrophobic partitioning possibly involving. The hydrogen bond interaction was further confirmed by FTIR spectra. The increased temperature promoted the adsorption of cationic dyes on MPs, and the increased salinity of the solution enhanced the uptake of most of the tested dyes by MPs. This research deepened the understanding on the aging degree of MPs and their interfacial interactions with hydrophilic pollutants, and provided vital information for MPs as pollutant carriers.

Synthesis, highly potent α-glucosidase inhibition, antioxidant and molecular docking of various novel dihydropyrimidine derivatives to treat diabetes mellitus

1,4-dihydropyrimidine-2-thiones were synthesized in five series that include 5-carboxylic acid derivatives of dihydropyrimidine (series A, 6–8), novel 5-carboxamide derivatives of dihydropyrimidine (series B, 9–14), N,S-dimethyl-dihydropyrimidine (series C, 15–20), N-hydrazinyl derivatives of dihydropyrimidine (series D, 21–24) and tetrazolo dihydropyrimidine derivatives (series E, 25–28), and evaluated for anti-diabetic capability. The prepared novel compounds were structurally established by FTIR, 1HNMR, 13CNMR, ESI and HRMS. All of these compounds from series A-E were first time examined for α-glucosidase inhibition as to evaluate their anti-diabetic potential. Most of the compounds for example 8, 11–14, 15, 17–21, 25 and 28 demonstrated greater α-glucosidase inhibitory effects (IC50 = 12.5 ± 0.21 to 47.3 ± 0.23 μM) when compared to deoxynojirimycin as standard (IC50 = 52.02 ± 0.36 μM). Compounds from series B and C found to be highly active however, the compounds from series D found generally less active. The structure–activity relationships demonstrated the importance of C-5 carboxamides, C-5 ethyl ester functionality, and the presence of N,S-dimethyl groups at pyrimidine ring for α-glucosidase inhibition. The docking studies demonstrated that all the active compounds have van der Waal and alkyl bonds interactions with the targeted site of the human lysosomal acid α −glucosidase. All these compounds were also tested for antioxidant potential by DPPH radical scavenging protocol that exhibited significant antioxidant effects (IC50 = 21.4 ± 0.45 to 92.1 ± 0.38 μM) as compared to the standard butylated hydroxyanisol (IC50 = 44.2 ± 0.36 μM). Among all, compound 13, 14 and 19 with potent α-glucosidase inhibition (IC50 = 18.9 ± 0.72, 23.3 ± 0.45 and 21.5 ± 0.16 µM, respectively) along with excellent antioxidant potential in the range of (IC50 = 21.4 ± 0.45 to 31.2 ± 0.23 μM) indicated their ability to use as valuable leads for the development of anti-diabetic drugs with the combined effects of antioxidants.

Identification and anticoagulant mechanisms of novel factor XIa inhibitory peptides by virtual screening of a in silico generated deep-sea peptide database

The objective of this study was to identify novel anticoagulant peptides from the deep-sea using multiple in silico methods, and to investigate their inhibitory activity and molecular mechanisms. A deep-sea peptide database was firstly constructed by performing virtual proteolysis on protein sequences from animals inhabiting deep-sea hydrothermal vents and cold seeps. Candidate anticoagulant peptides were identified through molecular docking and binding free energy screening against FXIa as the target. Two novel anticoagulant peptides, PRNIF (IC50 = 0.67 mM) and GNDRCL (IC50 = 1.52 mM), were identified, and their anticoagulant activities were verified in vitro. PRNIF was demonstrated to be a noncompetitive inhibitor of FXIa, and caused significant prolongation of the thrombin time (TT) and the activated partial thromboplastin time (APTT), whereas GNDRCL markedly prolonged only APTT. Molecular dynamics simulations demonstrated considerable conformational shifts of both anticoagulant peptides when bound to the active sites of FXIa. The lowest energy binding poses of the FXIa-peptide complexes for PRNIF and GNDRCL exhibited comparable numbers of hydrogen bonds and binding free energies. However, occupancy analysis revealed completely distinct stability characteristics of the hydrogen bond interactions. The conserved residue Asp569 in the S1 pocket of FXIa formed strong and stable hydrogen bonds as well as a salt bridge with the arginine residues of PRNIF, which were not observed in the FXIa-GNDRCL complex. To our knowledge, PRNIF represented the first FXIa inhibitory peptide derived from the deep-sea, which may contribute to the development and utilization of deep-sea peptides resources. Two deep-sea peptides may potentially serve as an alternative food-derived ingredient that could be utilized for thrombosis prevention.

In silico exploration of phytocompounds from AYUSH-64 medicinal plants against SARS CoV-2 RNA-dependent RNA polymerase

BackgroundThe AYUSH 64 formulation helps to treat mild to moderate cases of COVID-19. Although several drugs have been proposed to combat COVID-19, no medication is available for SARS-CoV-2 infection. The RNA-dependent RNA polymerase (RdRp) is the pivotal enzyme of SARS-CoV-2 replication, so it could be considered a better drug target for experimental studies. ObjectiveThe AYUSH-64 formulation plants exhibited multiple therapeutic properties; thus, the present study aims to screen the phytocompounds of these plants against SARS CoV2 RdRp to identify specific compounds that could potentially affect COVID-19 infection. Materials and methodsPatchDock and AutoDock tools were used for docking experiments. MD simulations and Density Functional Theory (DFT) calculations of protein-ligand Picroside-I and Remdesivir complexes were carried out in GROMACS v2019.4 and Gaussian 09 software, respectively. ResultsAmong the tested, five phytocompounds (Picroside I, Oleanolic acid, Arvenin I, II, and III) from AYUSH-64 medicinal plants showed possible binding with RdRp catalytic residues (Ser759, Asp760, and Asp761). Of these, Picroside I exhibited hydrogen bond interactions with NTP entry channel residues (Arg553 and Arg555). The MM-PBSA free energy, RMSD, Rg, PCA, and RMSF analysis suggested that the Picroside I complex showed stable binding interactions with RdRp in the 50 ns simulation. In addition to this, Picroside I revealed its robust and attractive nature toward the target protein, as confirmed by DFT. ConclusionThe results of this study have proposed that Picroside I from AYUSH 64 medicinal plant compounds was the selective binder of catalytic and NTP entry channel residues of SARS-CoV2 RdRp thereby; it may considered as a potential inhibitor of SARS-CoV2 RdRp.

Preparation of efficient and stable FA0.75MA0.25SnI3 perovskite solar cells using passivation materials with multiple F hydrophobic group

Although Sn-based perovskite solar cells (PSC) have impressive conversion efficiency, their stability needs to be improved. Herein, 3,4,5-trifluorophenol (C6H3F3O) containing –F and –OH groups was introduced to improve the film stability and quality of FA0.75MA0.25SnI3. –F groups with low surface energy cause C6H3F3O to spontaneously migrate to the air-solution interface and attract the SnI64− octahedron to the solution-air surface through hydrogen bond interactions between –OH and I. This leads to preferential nucleation of dense, high-quality perovskite films at the solution-air surface and orderly growth from top to bottom. Additionally, C6H3F3O is bonded to the surface of the film, and the outward-facing hydrophobic –F groups effectively shield FA0.75MA0.25SnI3 from water infiltration. The C6H3F3O-doped PSC exhibited a champion efficiency of 10.47 % and long-term stability of over 1000 h, retaining 80 % of its initial efficiency (in N2).

Evaluation of aspartame as a co-former in the preparation of co-amorphous formulations of dipyridamole using spray drying

Co-amorphous systems (CAMs) have shown promise in addressing the challenges associated with poorly water-soluble drugs. However, the limited selection of co-formers and the use of lab-scale techniques for their preparation present challenges in fully utilizing the advantages of CAMs. In this study, we used aspartame (a methyl ester of the aspartic acid/phenylalanine) as a model dipeptide with the BCS class II drug dipyridamole, to prepare co-amorphous systems using spray drying. The feed solutions were prepared by dissolving the drug and co-former into methanol–water mixtures. The spray drying process was evaluated and solid-state properties were compared with those of the individual amino acids, amino acid mixtures and aspartame as co-formers. Co-amorphous systems prepared with aspartame (AspPhe) exhibited better solid-state properties, including a higher glass transition temperature (Tg), compared to the individual amino acids and the mixture of amino acids. Additionally, this formulation showed improved physical stability when stored at 25 °C/60 % RH conditions. Hirshfeld Surface (HS) analysis was employed to visualize and analyse the molecular interaction sites within the crystal structures of dipyridamole and aspartame. The observed interactions were then correlated with the molecular interactions identified through FT-IR spectroscopic analysis within the CAMs. The spectroscopic analysis revealed molecular interactions between the sites found at the shortest distances in the HS analysis. The dominant hydrogen bond interactions identified in the co-amorphous DPM-AspPhe system was found to contribute significantly to its improve stability. X-ray powder diffraction in non-ambient mode reveals that both temperature and humidity play a role in the crystallization of the co-amorphous DPM-AspPhe. Crystallization rates increased notably at high temperature and humidity. To predict stability under accelerated conditions, the crystallization rates from DPM-AspPhe were fitted to a modified Arrhenius equation. However, the predictive accuracy of the resulting model was limited to a specific range of conditions.

Ab Initio Molecular Dynamics Studies of Stacked Adenine–Thymine and Guanine–Cytosine Nucleic Acid Base Pairs in Aqueous Solution

Ab initio MD studies have been performed on stacked adenine–thymine (A–T) and guanine–cytosine (G–C) nucleobase pairs solvated in water using Born–Oppenheimer molecular dynamics. These two systems have been analyzed using RDF, SDF, angle–distance CDF (combined distribution functions), plane projection analysis, hydrogen bond analysis, and non–covalent interaction (NCI) plots. The stacking property studies have shown that the molecular orientation of the A–T pair is completely opposite to that of the G–C pair though the center of mass distance between the two molecules is similar. The G–C pair shows significantly more stability in water than the A–T system does. RDF analyses show that the –NH– group and carbonyl groups show predominant interaction with water molecules. Water molecules are found to be most in numbers around the cytosine molecule and least around the adenine molecule. Hydrogen bonding studies show that the guanine molecule forms the highest number of hydrogen bonds with water molecules. On the other hand, the hydrogen atom attached to the –NH– group of adenine molecule shows the longest mean H–bond lifetime with water oxygen atoms. NCI interactions calculated through the ab initio method help us to visualize the [Formula: see text]-electron stacking and H–bonding between aromatic nucleobases and water molecules. A great shift in bond polarity and interaction intensity in different functional groups is observed for the nucleobases going from individually solvated molecules to paired states.

MMV 1804559 is a potential antistaphylococcal and antibiofilm agent targeting the clfA gene of Staphylococcus aureus.

Staphylococcus aureus, a high-priority pathogen proclaimed to cause infections ranging from mild to life-threatening, presents significant challenges in treatment. New therapies can be developed quicker using open drug discovery platforms offering a distinct approach to expedite the development of innovative antibacterial and anti-biofilm therapeutics. This study set out to address these issues by finding new uses for current medications to find compounds that are effective against S. aureus. In this study, we screened the global priority health box, launched by Medicines for Malaria Ventures containing 240 compounds, for their effectiveness against S. aureus. MMV1795508, MMV1542799, MMV027331, MMV1593278, and MMV1804559 showed potential antibacterial activity at 10µM concentration. These compounds underwent further evaluation for their ability to clear intracellular bacteria, disrupt biofilm formation and eradicate existing biofilms. MMV1804559 demonstrated strong efficacy across all tested parameters, achieving 94% inhibition of intracellular bacteria, 79.19% disruption of biofilm cells, and 66.18% inhibition of biofilm formation. Scanning electron microscopy revealed notable membrane perforations and blebbing in MMV1804559-treated cells, indicating its impact on bacterial membranes. Gene expression analysis of cells treated with MMV1804559 showed downregulation of clfA and clfB genes, critical for biofilm formation. Additionally, docking studies confirmed the binding affinity of MMV1804559 with clfA, supported by favorable docking scores, MM/GBSA binding energy, and increased hydrogen bond interactions in the binding pocket, suggesting clfA as a target for MMV1804559. MMV1804559 could serve as a potential therapy for S. aureus by targeting biofilm development and cell adhesion processes.

Functional metal-organic frameworks derived electrode materials for electrochemical energy storage: a review.

Pristine metal-organic frameworks (MOFs) are built through self-assembly of electron rich organic linkers and electron deficient metal nodes via coordinate bond. Due to the unique properties of MOFs like highly tunable frameworks, huge specific surface areas, flexible chemical composition, flexible structures and a large volume of pores, they are being used to design the electrode materials for electrochemical energy storage devices. As per the literature, MOFs (including manganese, nickel, copper, and cobalt-based zeolitic imidazolate frameworks (ZIFs), University of Oslo (UiO) MOFs, Hong Kong University of Science and Technology (HKUST) MOFs and isoreticular MOFs (IRMOFs)) have attracted much attention in the field of supercapacitors (SCs)/batteries. According to their dimensionality such as 1D, 2D and 3D, pristine MOFs are mainly used as SC materials. Highly porous materials and their composites are capable for intercalation of metal ions (Na+/Li+). Moreover, the supramolecular features (π⋯π, C-H⋯π, hydrogen bond interactions) of redox stable MOFs provide better insight for electrochemical stability. So, this review provides an in-depth analysis of pure MOFs and MOF derived composites (MOF composites and MOF derived porous carbon) as electrode materials and also discusses their metal ion charge storage mechanism. Finally, we provide our perspectives on the current issues and future opportunities for supercapacitor materials.

Investigating the self-assembly of pH-sensitive switchable diamine surfactant using sum frequency generation spectroscopy and molecular dynamics simulations.

The responses of the N-alkyl diamine groups to variations in pH affect their conformations and surface activities, making them relevant to applications relying on interfacial interactions, such as controlled emulsification and mineral flotation. An in-depth understanding of interfacial self-assembly is crucial. Herein, a molecular-level study was performed to investigate the adsorption and self-assembly of N-dodecylpropane-1,3-diamine (DPDA) at the air-water (A/W) interface using sum frequency generation (SFG) spectroscopy and molecular dynamics (MD) simulations. The SFG spectra of DPDA, acquired under three pH conditions, suggest that the protonation of the DPDA diamine group influences the alkyl chain arrangement at a varying degree at the A/W interface. Analysis of the di-cationic DPDA SFG spectrum at a low pH showed fewer gauche defects at low concentration, as indicated by the relatively higher intensity ratio (ICH3SS/ICH2SS) of 18.1 ± 0.6. The density profiles from MD simulations at different surface areas per molecule and pH conditions, showing varying degrees of packing, support the observation of gauche defects in SFG. With MD simulation, the radial distribution factor for di-cationic species has the highest probability of forming hydrogen bonds compared to mono-cationic and non-ionic species. These g(r) probability results conform with observations obtained from SFG spectroscopy, where we observed a strong hydrogen bond interaction at low pH conditions with di-cationic species, forming tetrahedrally arranged water molecules at the A/W interface. Overall, comprehensive insights will facilitate the visualization of alkyl diamines and their potential derivatives at the A/W interface, enabling a better understanding of their behavior across various applications.

Atomistic Insights into gp82 Binding: A Microsecond, Million-Atom Exploration of Trypanosoma cruzi Host-Cell Invasion.

Chagas disease, caused by the protozoan Trypanosoma cruzi , affects millions globally, leading to severe cardiac and gastrointestinal complications in its chronic phase. The invasion of host cells by T. cruzi is mediated by the interaction between the parasite's glycoprotein gp82 and the human receptor lysosome-associated membrane protein 2 (LAMP2). While experimental studies have identified a few residues involved in this interaction, a comprehensive molecular-level understanding has been lacking. In this study, we present a 1.44-million-atom computational model of the gp82 complex, including over 3,300 lipids, glycosylation sites, and full molecular representations of gp82 and LAMP2, making it the most complete model of a parasite-host interaction to date. Using microsecond-long molecular dynamics simulations and dynamic network analysis, we identified critical residue interactions, including novel regions of contact that were previously uncharacterized. Our findings also highlight the significance of the transmembrane domain of LAMP2 in stabilizing the complex. These insights extend beyond traditional hydrogen bond interactions, revealing a complex network of cooperative motions that facilitate T. cruzi invasion. This study not only confirms key experimental observations but also uncovers new molecular targets for therapeutic intervention, offering a potential pathway to disrupt T. cruzi infection and combat Chagas disease.

Dissecting the hydrogen bond network of water: Charge transfer and nuclear quantum effects

The molecular structure of water is dynamic, with intermolecular (H)-bond interactions being modified by both electronic charge transfer and nuclear quantum effects (NQEs). Electronic charge transfer and NQEs potentially change under acidic / basic conditions, but such details have not been measured. Here, we developed correlated vibrational spectroscopy, a symmetry-based method that distinctively separates interacting from non-interacting molecules in self- and cross-correlation spectra, giving access to previously inaccessible information. We found that OH − donated ~8% more negative charge to the H-bond network of water and H 3 O + accepted ~4% less negative charge from the H-bond network of water. D 2 O had ~9% more H-bonds compared to H 2 O, and acidic solutions displayed more dominant NQEs than basic ones.

Skeleton design engineering of covalent organic frameworks to enable in situ incorporation of coordination sites for improved extraction of uranyl ions

The development of advanced porous materials for effectively separating uranium from nuclear wastewater or seawater is a highly coveted yet formidable task. However, the importance of the covalent organic frameworks (COFs) skeletons and the specific arrangement of adjacent atoms is often disregarded when configuring coordination settings for chelating molecules. In this study, a novel material for oxygen-enriched COFs was developed. The optimized oxygen-rich COFs showed aligned neighboring bonds and triazine groups along the skeletons, resulting in an increase in uranyl binding sites and a threefold rise in the total number of binding sites. The synergistic interaction of ether bonds and triazine groups in the π-conjugated skeletons significantly reduced the energy band gap, leading to improved uranium affinity and recovery. The adsorption capacity reached an impressive 660 mg/g, surpassing that of most COF-based adsorbents using a chemical coordination mechanism in uranium-containing aqueous solutions. This study provides valuable insights into designing novel adsorbents for uranium separation.

The preparation and construction of biomimetic mineralization compatible interface of wood fiber/foamed magnesium oxychloride lightweight composites

The purpose of this study is to improve the application performance of foamed magnesium oxychloride cement (FMOC) and solve the problem of poor interfacial compatibility between the organic-inorganic interface of traditional inorganic composite materials. Inspired by the adhesion mechanism of barnacles to inorganic substrates through amyloid nanofibers and phosphoprotein, a simple green method was proposed to improve the strength and water resistance of the system. The FMOC composites (30×30×30 mm) were prepared by adding wood flour (WF) and phytic acid (PA) to the mixture of magnesium oxide and magnesium chloride. The influences of WF and PA on the compressive strength, composition, microstructure, pore structure, water resistance and flame retardant properties of FMOC were investigated. WF was used as a skeleton structure to induce cement particle aggregation, the PA molecule was used as a connecting bridge to activate the fiber skeleton to increase the active sites, and promote crystal nucleation and aggregation through hydrogen and ionic bond interactions to construct the biomimetic mineralized structure. The results show that the introduction of PA improves the compressive strength and water resistance of the FMOC/WF/PA composite system. When the PA addition amount is 0.8 %, the compressive strength of FMOC/WF/PA-0.8 % composites reached 6.64 MPa, which was 3 times compared to the FMOC composites. The softening coefficient and water absorption of the obtained FMOC/WF/PA-0.8 % composites were 0.81 and 13.84 %, respectively, which were superior to FMOC composites and presented better behavior in water resistance. Meanwhile, the modified composites have more stable pore structure and flame retardant properties, thus these green FMOC/WF/PA composites displayed potential application value in building energy conservation, aerospace and other fields.

Insights Into the Molecular Interactions of MIC2 and M2AP: Role of TSR6 and Conservation Across Species.

Microneme protein 2 (MIC2) and its associated protein M2AP are pivotal for the gliding motility and host cell invasion by Toxoplasma gondii. In our prior work, we showed that M2AP binds specifically to the sixth TSR domain of MIC2, with this interaction mediated dominantly by the hotspot residue H620 situated at the center of TSR6. To delve deeper into the functional significance of H620 and explore the dynamic behavior of Y602, we conducted molecular dynamic (MD) simulations of the Toxoplasma TSR6-M2AP complex, encompassing both wild-type and mutant forms. Our findings underscore the critical role of H620 within TSR6, particularly its hydrogen bond interaction with K72 of M2AP. The H620A mutation disrupts the nearby hydrophobic network while minimally affecting other hydrophilic interactions. Furthermore, our data reveal a highly conserved binding pose between M2AP and TSR6 across different species, consistent with previous trans-genera studies, thereby offering insights for future strategies in infection control development.