Chemical Binding Research Articles

Chemical range recognized by the ligand-binding domain in a representative amino acid-sensing taste receptor, T1r2a/T1r3, from medaka fish.

Taste receptor type 1 (T1r) proteins are responsible for recognizing nutrient chemicals in foods. In humans, T1r2/T1r3 and T1r1/T1r3 heterodimers serve as the sweet and umami receptors that recognize sugars or amino acids and nucleotides, respectively. T1rs are conserved among vertebrates, and T1r2a/T1r3 from medaka fish is currently the only member for which the structure of the ligand-binding domain (LBD) has been solved. T1r2a/T1r3 is an amino acid receptor that recognizes various l-amino acids in its LBD as observed with other T1rs exhibiting broad substrate specificities. Nevertheless, the range of chemicals that are recognized by T1r2a/T1r3LBD has not been extensively explored. In the present study, the binding of various chemicals to medaka T1r2a/T1r3LBD was analyzed. A binding assay for amino acid derivatives verified the specificity of this protein to l-α-amino acids and the importance of α-amino and carboxy groups for receptor recognition. The results further indicated the significance of the α-hydrogen for recognition as replacing it with a methyl group resulted in a substantially decreased affinity. The binding ability to the protein was not limited to proteinogenic amino acids, but also to non-proteinogenic amino acids, such as metabolic intermediates. Besides l-α-amino acids, no other chemicals showed significant binding to the protein. These results indicate that all of the common structural groups of α-amino acids and their geometry in the l-configuration are recognized by the protein, whereas a wide variety of α-substituents can be accommodated in the ligand binding sites of the LBDs.

Linker-free Functionalization of Phosphorene Nanosheets by Sialic Acid Biomolecules.

The importance of sialic acid on cell functions has been recently unveiled, and consequently, great attention has been paid to its interaction with tumor cells. In this line of research, we have realized phosphorene nanosheets functionalized with sialic acid molecules for biological applications with no need for another linker molecule. The formation of phosphorene sheets is feasible by using hydrogen plasma treatment and conversion of amorphous phosphorus on silicon substrates into highly crystalline nanosheets. Through immersion of these freshly prepared nanosheets into an aqueous solution containing sialic acid molecules, the formation of chemical binding between biomolecules and P atoms is initiated to form a carpet-like coverage. We have studied these structures by using Raman spectroscopy, electron microscopy, FTIR-ATR spectroscopy, and X-ray photoelectron spectroscopy. While XPS supports the passivation of sialic-activated phosphorene nanosheets (SAP) against oxidation in air or aqueous solutions, the FTIR analysis corroborates the evolution of P-O-C and P-C bonds between such biomolecules and the sheet surface. Moreover, the high-resolution TEM images demonstrate a considerable reduction in the lattice spacing from 0.32 nm for pristine phosphorene to 0.30 nm. Similarly, Raman spectroscopy depicts a shift in A2g in-plane vibrations, owing to the evolution of stress in the passivated sheets. To investigate their biocompatibility, we examined the toxicity of these bioactivated structures and observed no or little sign of toxicity. For the latter evaluation, we exploited MTT, flow cytometry, and animal models for in vivo investigations.

Binding-Free Taste Visualization with Plasmonic Metasurfaces.

Taste sensors using photonics, termed artificial photonic tongues, have emerged as a promising platform for intuitive taste discrimination. However, the need for complex binding protocols for each taste profile limits their applicability to a narrow range of taste molecules. Here, we introduce an intriguing "binding-free" approach to molecular taste sensing using plasmonics, eliminating the requirement for physical or chemical binding protocols. We develop a wafer-scale plasmonic metasurface constructed by coating metallic nanoparticles in a scalable manner onto a metallic mirror. This metasurface functions to detect molecular refractive indices and surface tensions via 2D projection optical images of an array of liquid droplets containing the taste molecules on top, which can immediately visualize and distinguish between the five basic tastes of molecules (including their mixtures) as well as other additional spicy and alcoholic tastes. We anticipate that this intuitive and rapid taste-sensing approach has the potential to establish a user-friendly and portable taste-sensing platform.

Highly effective and reusable Ni–Al oxide/Zn0.4Co0.6Fe2O4 superparamagnetic aerogel for oil-water separation

Oily wastewater from the oil industry and oil spill accidents has become a serious environmental problem and has attracted worldwide attention. The present study reports on the successful preparation of a novel magnetic Ni–Al oxide/Zn0.4Co0.6F2O4 mesoporous aerogel (MNA) as a highly selective adsorbent for oil removal from water. Oleic acid (OA) and Triton X-100 (TX) were used as hydrophobic agents for MNA surface modification. It was found that the attached amount of OA on the mesoporous MNA aerogel is 3.5 times larger than that of TX, giving an advantage to MNA-OA in oil separation. The MNA-OA displayed superhydrophobicity (contact angle ∼150°) and superparamagnetism properties that allowed the adsorbent to be used selectively for oil removal. The MNA-OA was found to have a high oil removal efficiency of ∼97% with an adsorption capacity of ∼2 g/g. Furthermore, the produced magnetic adsorbent has high stability due to the strong chemical binding of OA, which is demonstrated by its good reusability performance. Throughout five separate runs, the MNA-OA was shown to be a very efficient and reusable adsorbent for oily wastewater.

In Situ Plasma Polymerization of Self-Stabilized Polythiophene Enables Dendrite-Free Lithium Metal Anodes with Ultra-Long Cycle Life.

Constructing a flexible and chemically stable multifunctional layer for the lithium (Li) metal anodes is a highly effective approach to improve the uneven deposition of Li+ and suppress the dendrite growth. Herein, an organic protecting layer of polythiophene is in situ polymerized on the Li metal via plasma polymerization. Compared with the chemically polymerized thiophene (C-PTh), the plasma polymerized thiophene layer (P-PTh), with a higher Young's modulus of 8.1GPa, shows strong structural stability due to the chemical binding of the polythiophene and Li. Moreover, the nucleophilic C─S bond of polythiophene facilitates the decomposition of Li salts in the electrolytes, promoting the formation of LiF-rich solid electrolyte interface (SEI) layers. The synergetic effect of the rigid LiF as well as the flexible PTh-Li can effectively regulate the uniform Li deposition and suppress the growth of Li dendrites during the repeated stripping-plating, enabling the Li anodes with long-cycling lifespan over 8000h (1mAcm-2, 1 mAhcm-2) and 2500h (10mAcm-2, 10 mAhcm-2). Since the plasma polymerization is facile (5-20min) and environmentally friendly (solvent-free), this work offers a novel and promising strategy for the construction of the forthcoming generation of high-energy-density batteries.

Bismuth sulfide micro flowers decorated nickel foam as a promising electrochemical sensor for quantitative analysis of melamine in bottled milk samples

Here, we demonstrate hydrothermally grown bismuth sulfide (Bi2S3) micro flowers decorated nickel foam (NF) for electrochemical detection of melamine in bottled milk samples. The orthorhombic phase of hydrothermally grown Bi2S3 is confirmed by the detailed characterization of x-ray diffraction and its high surface area micro flowers-like morphology is investigated via field emission scanning electron microscope. Furthermore, the surface chemical oxidation state and binding energy of Bi2S3/NF micro flowers is analyzed by x-ray photoelectron spectroscopy studies. The sensor exhibits a wide linear range of detection from 10 ng l−1 to 1 mg l−1 and a superior sensitivity of 3.4 mA cm−2 to melamine using differential pulse voltammetry technique, with a lower limit of detection (7.1 ng l−1). The as-fabricated sensor is highly selective against interfering species of p-phenylenediamine (PPDA), cyanuric acid (CA), aniline, ascorbic acid, glucose (Glu), and calcium ion (Ca2+). Real-time analysis done in milk by the standard addition method shows an excellent recovery percentage of ̴ 98%. The sensor’s electrochemical mechanism studies reveal that the high surface area bismuth sulfide micro flowers surface interacts strongly with melamine molecules through hydrogen bonding and van der Waals forces, resulting in a significant change in the sensor’s electrical properties while 3D skeletal Nickel foam as a substrate provides stability, enhances its catalytic activity by providing a more number /of active sites and facilitates rapid electron transfer. The work presented here confirms Bi2S3/NF as a high-performance electrode that can be used for the detection of other biomolecules used in clinical diagnosis and biomedical research.

A new understanding on the prerequisite of antibiotic biodegradation in wastewater treatment: Adhesive behavior between antibiotic-degrading bacteria and ciprofloxacin

The extensive exploration of antibiotic biodegradation by antibiotic-degrading bacteria in biological wastewater treatment processes has left a notable gap in understanding the behavior of these bacteria when exposed to antibiotics and the initiation of biodegradation processes. This study, therefore, delves into the adhesive behavior of Paraclostridium bifermentans, isolated from a bioreactor treating ciprofloxacin-laden wastewater, towards ciprofloxacin molecules. For the first time, this behavior is observed and characterized through quartz crystal microbalance with dissipation (QCM-D) and atomic force microscopy. The investigation further extends to identify key regulatory factors and mechanisms governing this adhesive behavior through a comparative proteomics analysis. The results reveal the dominance of extracellular proteins, particularly those involved in nucleotide binding, hydrolase, and transferase, in the adhesion process. These proteins play pivotal roles through direct chemical binding and the regulation of signaling molecule. Furthermore, QCM-D measurements provide evidence that transferase-related signaling molecules, especially tyrosine, augment the binding between ciprofloxacin and transferases, resulting in enhance ciprofloxacin removal by P. bifermentans (increased by ∼1.2-fold). This suggests a role for transferase-related signaling molecules in manipulating the adhesive behavior of P. bifermentans towards ciprofloxacin. These findings contribute to a new understanding of the prerequisites for antibiotic biodegradation and offer potential strategies for improving the application of antibiotic-degrading bacteria in the treatment of antibiotics-laden wastewater.

On the Natyre of the Influence of the Architecture of Molecules on the Thermophisical Properties of Alkane Isomers

Purpose. Performing measurements of sound velocity and density in the liquid phase of hexane isomers on the saturation line in a wide range of state parameters, including the critical region.Methods. Using a precision pulse-phase method for measuring the speed of sound in the liquid phase of hexane isomers and their density with a pycnometer at atmospheric pressure. The paper discusses the results of precision measurements of sound velocity and density in five hexane isomers. The speed of sound was measured on the equilibrium curve in the liquid phase of isomers by the pulse-phase method in the range from -30 to their critical point. The measurement error of the speed of sound did not exceed 1 m/s. Density measurements were performed using a pycnometer at atmospheric pressure in the range from -30 to their normal boiling point with an error not exceeding 0.05%. The results of sound velocity and density measurements were used to study the character of intermolecular forces. The necessity of taking into account the non-covalent chemical interaction of molecules of the studied substances is shown.Results. Sound velocity measurements were performed on the saturation line in the liquid phase of all five hexane isomers in the temperature range from -30 C to the critical temperature of all 5 isomers. The obtained results are used to study the features of the dependence of the energy of intermolecular forces on the parameters of the state in the field of research.Conclusion. It is shown that the energy of intermolecular forces in marginal hydrocarbons and other simple substances is the sum of 3 terms representing: 1) the energy of the dispersive attractive forces proportional to the square of the density; 2) the energy of the repulsive forces proportional to the biquadrate of the density and 3) the energy of weak chemical non-covalent binding forces proportional to the cubic root of the density of matter.

Exploring solute behavior and texture selection in magnesium alloys at the atomistic level

This study advances our understanding of how chemical binding and solute distribution impact grain boundary segregation behavior and subsequent annealing texture modification in lean Mg-X-Zn alloys (X = RE or Ca). Notably, differences in Ca and Gd solute behavior at grain boundaries were revealed, where Ca exhibited stronger binding to vacancy sites than Gd, resulting in elevated Ca segregation and an RD-TD-type texture. The introduction of Zn showed significant synergistic effects on solute clustering, with Gd-Zn pairs forming more favorably than Ca-Zn pairs, leading to a strong synergy between Zn and Gd. This promoted their co-segregation and high concentration at the grain boundary, generating a unique TD-spread texture. In contrast, weaker binding in Ca-Zn pairs did not affect Ca segregation but influenced Zn segregation, which underscores the importance of solute binding behavior in alloy design concepts. Additionally, the combined atomic-scale experiments and ab initio predictions provide strong evidence that selective texture development in Mg alloys is tied to heterogeneous solute-boundary interactions, where the sensitivity of the binding energy to volumetric strain affects solute segregation at grain boundaries, resulting in varying grain boundary mobilities and specific texture component growth. It also emphasizes that solute behavior in clustering and segregation is influenced not only by atomic size but also by chemical binding strength with vacancies or co-added Zn.

The ability of soils to aggregate, more than the state of aggregation, promotes protected soil organic matter formation

Efforts to increase soil organic carbon (SOC) are pursued as a viable climate change mitigation strategy. Boosting SOC stocks requires increasing plant carbon (C) inputs and promoting their persistence in SOC. In well aerated mineral soils, water soluble inputs are expected to stabilize through chemical binding to minerals, forming mineral-associated organic carbon (MAOC) before or after microbial transformation, while structural inputs are expected to stabilize as particulate organic carbon (POC) via protection in soil aggregates. Although ample research is centered on the effects of soil aggregation, its disturbance (e.g., tillage), and microbial processing on SOC cycling, we still lack mechanistic understanding of how plant C input type (i.e., soluble versus structural) and disturbance (i.e., aggregate disruption) independently and in interaction affect POC and MAOC formation and stabilization in soils with inherently different degrees of aggregation.To this end, using 13C enriched structural and soluble plant inputs, we traced SOC formation and stabilization in a lab incubation experiment in soils with differing levels of aggregation, and capacity to form aggregates after disturbance. Our results showed that soluble plant inputs contributed substantially to MAOC and that higher formation and persistence of MAOC occurred in the highly aggregated soil. Moreover, the highly aggregated soil retained more soluble inputs stabilized as MAOC when disturbed. Disturbance in this fine textured, organic carbon rich soil stimulated regeneration of aggregates around structural plant inputs leading to greater persistence of aggregate-occluded POC. Soluble plant inputs, specifically, as well as structural plant inputs in the highly aggregated disturbed soil, compensated for SOC lost due to disturbance alone.Overall, this study provides mechanistic evidence suggesting that management strategies for SOC accrual should consider soil type, aggregation potential, and plant attributes to inform decisions surrounding tillage frequency and cropping regimes. Our mechanistic findings require testing. If confirmed in the field, they would suggest that no disturbance in tandem with high structural plant C inputs would benefit most SOC accrual in systems with soils that have little capacity to form organo-mineral complexes, including large aggregates. On the contrary, with sustained plant inputs, occasional disturbance in systems with soils that have a high capacity to form organo-mineral complexes can promote both POC and MAOC formation and stabilization.

Effect of hydrogen on the chemical state, stoichiometry and density of amorphous Al2O3 films grown by thermal atomic layer deposition

Amorphous oxide thin films grown by thermal atomic layer deposition (ALD) typically contain high impurity concentrations of hydrogen, which affects both chemistry and structure and thereby the functional properties, such as the barrier properties in, for example, microelectronic and photovoltaic devices. This study discloses the effect of H incorporation in amorphous Al2O3 ALD oxide films on the local chemical binding states of Al, O and H, as well as the oxide density and stoichiometry, by a combined analytical approach using elastic recoil detection analysis, Rutherford backscattering spectroscopy and full chemical state analysis by dual‐source X‐ray photoelectron spectroscopy (XPS)/hard X‐ray photoelectron spectroscopy (HAXPES). The experimental findings are compared with crystalline anhydrous α‐Al2O3 and hydroxide α‐Al (OH)3 reference phases and further supported by molecular dynamic simulations. It is shown that H preferably forms covalent –OH hydroxyl bonds with O in the nearest‐neighbour coordination spheres of interstitial Al cations, which affects both the ligand electronic polarizability and the bond length of the randomly interconnected [AlOn] polyhedral building blocks in the amorphous ALD oxide films.

Study of an inhibitory effect of plant polyphenolic compounds against digestive enzymes using bench-working experimental evidence predicted by molecular docking and dynamics

The substantial nutritional content and diversified biological activity of plant-based nutraceuticals are due to polyphenolic chemicals. These chemicals are important and well-studied plant secondary metabolites. Their protein interactions are extensively studied. This relationship is crucial for the logical development of functional food and for enhancing the availability and usefulness of polyphenols. This study highlights the influence of protein types and polyphenols on the interaction, where the chemical bindings predominantly consist of hydrophobic interactions and hydrogen bonds. The interaction between polyphenolic compounds (PCs) and digestive enzymes concerning their inhibitory activity has not been fully studied. Therefore, we have examined the interaction of four digestive enzymes (α-amylase, pepsin, trypsin, and α-chymotrypsin) with four PCs (curcumin, diosmin, morin, and 2′,3′,4′-trihydroxychalcone) through in silico and in vitro approaches. In vitro plate assays, enzyme kinetics, spectroscopic assays, molecular docking, and simulations were performed. We observed all these PCs have significant docking scores and preferable interaction with the active site of the digestive enzymes, resulting in the reduction of enzyme activity. The enzyme-substrate binding mechanism was determined using the Lineweaver Burk plot, indicating that the inhibition occurred competitively. Among four PCs diosmin and morin has the highest interaction energy over digestive enzymes with IC50 value of 1.13 ± 0.0047 and 1.086 ± 0.0131 μM. Kinetic studies show that selected PCs inhibited pepsin, trypsin, and chymotrypsin competitively and inhibited amylase in a non-competitive manner, especially by 2′,3′,4′-trihydroxychalcone. This study offers insights into the mechanisms by which the selected PCs inhibit the enzymes and has the potential to enhance the application of curcumin, diosmin, morin, and 2′,3′,4′-trihydroxychalcone as natural inhibitors of digestive enzymes.

Natural okra gum as functional binder enables highly stable Lithium–Selenium batteries

Lithium–selenium (Li–Se) batteries are garnered significant attention due to their high theoretical specific capacity, high volumetric energy density and moderate output voltage. Nevertheless, Li–Se batteries are still restricted by severe volume expansion and “shuttle effect” of polyselenides, resulting in deteriorated electrochemical performance. Binders are a crucial component of Li–Se batteries, playing a key role in addressing the mentioned issues. Herein, a non-toxic, bio-friendly, hydro-soluble binder of okra gum (OG) extracted from okra pods is proposed to ameliorate the electrochemical performance of Li–Se batteries. The as-prepared OG binders are rich in branched-chain polysaccharides (glucoside) and polar functional groups (–C–O–C–, –COOH), which not only have a good interpenetrating binding network to ensure the mechanical stability of Se cathode, but also have excellent interfacial chemical binding force for immobilizing polyselenides. Consequently, the OG binder endows Li–Se batteries with high initial discharge capacity (607 mA h g−1 at 0.2C), good cycling stability (218 mA h g−1 after 100 cycles at 0.2C), and remarkable rate performance (364 mA h g−1 at 1C), all of which are superior to Li–Se batteries with PVDF binder. Our study demonstrates the feasibility of natural mucilage as functional binder for Li–Se batteries and paves a research path in developing natural plant-based binders to stabilize electrode materials for reliable high-energy batteries.

Investigation of waste alkali-activated cementing material using municipal solid waste incineration fly ash and dravite as precursors: Mechanisms, performance, and on-site application

The proper treatment of municipal solid waste incineration fly ash (MSWIFA) is a crucial concern due to its hazardous nature and potential environmental harm. To address this issue, this study innovatively utilized dravite and black liquor to solidify MSWIFA. The semi-dry pressing method was employed, resulting in the production of waste alkali-activated cementing material (WACM). This material demonstrated impressive compressive and flexural strength, reaching 45.89 MPa and 6.55 MPa respectively, and effectively solidified heavy metal ions (Pb, Cr, Cu, Cd, and Zn). The leaching concentrations of these ions decreased from 27.15, 10.36, 8.94, 7.00, and 104.4 mg/L to 0.13, 1.05, 0.29, 0.06, and 12.28 mg/L, respectively. The strength of WACM increased by 3 times compared to conventionally produced materials. Furthermore, WACM exhibited excellent long-term performance, with acceptable heavy metal leaching and minimal mechanical degradation. Experimental and theoretical analyses revealed the heavy metal solidification mechanisms, including chemical binding, ion substitution and physical encapsulation. Finally, the on-site application of WACM confirmed its feasibility in meeting both environmental and strength requirements.

Effects of SCMs on chloride binding capacity of ultra-low water-to-binder ratio cement paste with internally introduced chloride

Chloride binding is a critical factor affecting the chloride-induced corrosion of concrete with embedded steel reinforcement. The supplementary cementitious materials (SCMs) play an important role in chloride binding including chemical binding and physical adsorption. However, limited knowledge is available on effects of SCMs and their chemical components on chloride binding of cement systems with ultra-low water-to-binder ratio (w/b). This study investigated the chloride binding mechanisms of cement paste with ultra-low w/b ratio incorporating three types of SCMs with different chemical compositions. The chloride was introduced internally through the mixing water. The free chloride content was measured using pore solution expression and titration. The characterization techniques, including XRD and TGA, Zeta potential, SEM/EDS, and FTIR were conducted to evaluate the physically and chemically bound chlorides. The results showed that the content of total bound chloride was a function of the content of chemical bound chloride and physical adsorbed chloride that were governed by CaO and Al2O3 in SCMs. The CaO had an instrumental effect on the physical chloride binding capacity, while Al2O3 was the main factor in the chemical chloride binding.

Highly sensitive CD40L protein discrimination via label-free fiber sensing technologies.

The recombinant Cluster of Differentiation 40 Ligand (CD40L) can be expressed in various cells and is closely related to various types of cancer. This association underscores the critical need for expedited and precise measurement of CD40L levels in clinical fluid specimens. A novel optical fiber biosensor has been devised, employing single-mode fibers that are sandwiched around a coreless fiber, with the diameter refined by etching with hydrogen fluoride. This innovative configuration allows for light transmission through the evanescent field, thereby enhancing the sensor's sensitivity to changes in the surrounding refractive index. Employing chemical binding techniques, CD40 was securely immobilized onto the fiber's surface, facilitating the detection of CD40L. The sensor exhibited a sensitivity of 1.126 nm (μg mL-1)-1 and a detection limit of 0.68 nM. Furthermore, the sensor's specificity for CD40L was validated using authentic clinical serum samples spiked with artificial analytes. In addition, the specificity of CD40L of the proposed sensor was proved using natural clinical serum samples with added artificial analyte, assisted by the ELISA method, and the results ideally conformed with the detection of standard samples. With the aid of the ELISA method, the outcomes were found to be in excellent agreement with those from standard sample detection. Consequently, the findings indicate that this sensor provides a specific, label-free, and highly sensitive method for CD40L detection, showcasing its significant potential for applications in molecular biology research.

Experimental and Theoretical Screening of Core Gold Nanoparticles and Their Binding Mechanism to an Anticancer Drug, 2-Thiouracil.

This study demonstrated the capability of two readily available optical spectroscopy tools, namely UV-Vis absorption spectrophotometry and Raman/surface-enhanced Raman spectroscopy, to select in a rapid and noninvasive manner the most homogenous gold nanoparticle (AuNP) models and to identify their chemical binding mechanism to 2-thiouracil (2-TU). 2-TU is an anticancer drug of great promise in the antiproliferative and photothermal therapies of cancer. The citrate-capped AuNPs emerged as the most stable as well as time- and cost-effective AuNP model out of the three widely used colloidal nanocores (citrate-, borohydride-citrate-, and sodium dodecyl sulfate (SDS)-capped AuNPs) that were examined. 2-TU chemically attached to the relatively monodispersed AuNPs via a chemisorption mechanism. The 2-TU-AuNPs complex formed through the covalent bonding of the S atom of 2-TU to the nanosurface in a vertical orientation. The spectroscopic results were then confirmed with the help of density functional theory (DFT) calculations and other physicochemical characterization tools for nanomaterials such as transmission electron microscopy (TEM), dynamic light scattering (DLS), and zeta potential. Overall, the purified 2-TU-AuNPs were found to be spherical, had an average diameter of 25 ± 2 nm, a narrow size distribution (1-30 nm), a sharp localized surface plasmon resonance (LSPR) peak at 525 nm, and a negative surface charge (-14 mV).

Visualization of the chemical defense molecule formoside binding to sensory structures in a model fish predator.

Sensory perception of chemical threats coming from an organism's environment relies on the coordination of numerous receptors and cell types. In many cases, the physiological processes responsible for driving behavioral responses to chemical cues are poorly understood. Here, we investigated the physiological response of fish to an unpalatable compound, formoside, which is employed as a chemical defense by marine sponges. Construction of fluorescent probe derivatives of formoside allowed visualization of this chemical defense molecule in vivo, interacting with the cells and tissues of the early larvae of a model predator, the zebrafish (Danio rerio). This revealed the precise chemosensory structures targeted by formoside to be in the taste buds and olfactory epithelium of developing zebrafish. Mechanosensory neuromasts were also targeted. This study supports the involvement of a previously identified co-receptor in detection of the chemical defense and provides a springboard for the long-term goal of identification of the cellular receptor of formoside. Extension of this approach to other predators and chemical defenses may provide insight into common mechanisms of chemoreception by predators as well as common strategies of chemical defense employed by prey.

Cheminformatics Analysis of the Multitarget Structure-Activity Landscape of Environmental Chemicals Binding to Human Endocrine Receptors.

In human exposome, environmental chemicals can target and disrupt different endocrine axes, ultimately leading to several endocrine disorders. Such chemicals, termed endocrine disrupting chemicals, can promiscuously bind to different endocrine receptors and lead to varying biological end points. Thus, understanding the complexity of molecule-receptor binding of environmental chemicals can aid in the development of robust toxicity predictors. Toward this, the ToxCast project has generated the largest resource on the chemical-receptor activity data for environmental chemicals that were screened across various endocrine receptors. However, the heterogeneity in the multitarget structure-activity landscape of such chemicals is not yet explored. In this study, we systematically curated the chemicals targeting eight human endocrine receptors, their activity values, and biological end points from the ToxCast chemical library. We employed dual-activity difference and triple-activity difference maps to identify single-, dual-, and triple-target cliffs across different target combinations. We annotated the identified activity cliffs through the matched molecular pair (MMP)-based approach and observed that a small fraction of activity cliffs form MMPs. Further, we structurally classified the activity cliffs and observed that R-group cliffs form the highest fraction among the cliffs identified in various target combinations. Finally, we leveraged the mechanism of action (MOA) annotations to analyze structure-mechanism relationships and identified strong MOA-cliffs and weak MOA-cliffs, for each of the eight endocrine receptors. Overall, insights from this first study analyzing the structure-activity landscape of environmental chemicals targeting multiple human endocrine receptors will likely contribute toward the development of better toxicity prediction models for characterizing the human chemical exposome.

Ultra-thin SiO2 nanoparticle layered separators by a surface multi-functionalization strategy for Li-metal batteries: Highly enhanced Li-dendrite resistance and thermal properties

Mechanical and thermal failure of a polyolefin separator often causes the internal short-circuit of batteries, which leads to abrupt heat generation in a short time, so-called thermal runaway. For this, we introduce grafting polymer layers with cross-linking to make a superior, thin, and uniform SiO2 layer with strong chemical binding to the surface of a polypropylene separator (PPS). The surface of the PPS was modified with i) coating of double bond-contained PVDF, ii) grafting with poly(ethylene glycol) methacrylate, 3-(trimethoxysilyl)propyl methacrylate, and ethylene glycol dimethacrylate, and iii) coating with SiO2 nanoparticles via immersing (GDPS-SNPI) or casting (GDPS-SNPC) methods. The pore structure and distribution, electrolyte affinity, thermal stability, and mechanical properties were progressively improved after respective modification steps. The GDPS-SNPC cell shows excellent capacity retention of 100% at 1 C after 100 cycles and the lowest increase in the cell impedance, whereas the LFP half-cell with PPS exhibited capacity retention of 88.32%. Furthermore, it is found that the coating method for SiO2 nanoparticles substantially influences the long-term cycling stability of Li-symmetric cells. The GDPS-SNPC cell survived after cycling over 1,000 h at a current density of 1 mA cm−2, whereas the GDPS-SNPI cell died before 500 h. Post-mortem analysis of the cycled Li-metal surface shows that smooth Li-plating occurred at the GDPS-SNPC cell, presumably due to a high Li-ion transference number. This work provides a solid methodology for producing a novel and robust separator and advances the understanding of separators' impact on electrochemical and physical phenomena within the cell.