Imidazole Molecules Research Articles

Imidazole Encapsulation Enabled by Confinement for I2 and CH3I Coremoval.

Nitrogen-rich small molecules are frequently doped into porous materials to enhance their iodine adsorption properties. To explore how imidazole confinement in metal-organic frameworks (MOFs) affects iodine adsorption, we obtained a UiO-66-based composite by embedding imidazole in UiO-66 pores via solid-phase adsorption (Im@UiO-66). Characterization confirmed that imidazole was successfully confined within the UiO-66 pores, with each unit of UiO-66 accommodating up to 27 imidazole molecules. The density functional theory (DFT) calculations suggested that the octahedral cages of UiO-66 are the primary sites for iodine capture. The adsorption studies revealed that Im@UiO-66 achieved maximum adsorption capacities for I2 and CH3I that were 12 and 7.9 times higher than those of UiO-66, respectively, reaching 6.42 g/g for I2 and 553 mg/g for CH3I. The spectroscopic analysis indicated that Im@UiO-66 absorbed iodine vapor and methyl iodide via charge-transfer interactions and N-methylation reactions. This study demonstrates that imidazole confinement can effectively enhance the adsorption performance of MOF-based materials, offering valuable insights for the design of iodine adsorbents.

High hydrogen-bond density polymeric ionic liquid composited high temperature proton exchange membrane with exceptional long-term fuel cell performance

Achieving the right balance between electrical conductivity and long-term reliability in high-temperature proton exchange membrane (HT-PEM) technologies contributes to sustainable energy recycling. This study involves a groundbreaking effort to create amphiphilic polybenzimidazoles by incorporating 2-isocyanatopyridine into hydroxy-polybenzimidazole (OHPBI). A high hydrogen-bond density network is constructed through two-by-two interactions between the hydroxyl group, the imidazole molecule and quaternary ammonium group. Quaternary ammonium polymeric ionic liquid is introduced to maintain high phosphoric acid (PA) doping and PA retention. The PA retention of the amphiphilic polybenzimidazole membrane is 87.5 % after 240 h at 160 °C/0 % RH. Furthermore, the peak power density of the amphiphilic polybenzimidazole membrane reach 837.8 mW cm−2 at 180 °C and the voltage decay rate is 0.23 mV h−1 after long-term operation. More specifically, the amphiphilic polybenzimidazole membranes show a conductivity of 138.9 mS cm−1 at 180 °C. This indicates that the amphiphilic polybenzimidazole membrane has both high power output and long-term stability. This work introduces an innovative method to improve the efficiency of PBI-based HT-PEM.

Realizing Dual-Mode Zinc-Ion Storage of Generic Vanadium-Based Cathodes via Organic Molecule Intercalation.

Intercalation engineering is a promising strategy to promote zinc-ion storage of layered cathodes; however, is impeded by the complex fabrication routes and inert electrochemical behaviors of intercalators. Herein, an organic imidazole intercalation strategy is proposed, where V2O5 and NH4V3O8 (NVO) model materials are adopted to verify the feasibility of the imidazole intercalator in improving the zinc storage capabilities of vanadium-based cathodes. The intercalated imidazole molecules could not only expand interlayer spacing and strengthen structural stability by serving as extra "pillars" but also provide extra coordination sites for zinc storage via the coordination reaction between Zn2+ and the C═N group. This gives rise to a dual-mode ion storage mechanism and favorable electrochemical performances. As a result, imidazole-intercalated V2O5 delivers a capacity of 179.9 mAh g-1 after 5000 cycles at 20 A g-1, while the imidazole-intercalated NVO harvests a high capacity output of 170.2 mAh g-1 after 700 cycles at 2 A g-1. This work is anticipated to boost the application potentials of vanadium-based cathodes in aqueous zinc-ion batteries.

Three birds with one stone: ZIF-8@g-C3N4 nanosheets simultaneously enhance barrier property, active protection and UV aging resistance of epoxy coatings

In order to address the challenge of the epoxy coating’s limited ability to mitigate electrochemical reactions following metal corrosion as well as its susceptibility to degradation and aging under ultraviolet irradiation, ZIF-8 (ZIF=Zeolitic Imidazolate Framework) was modified on the surface of Graphite-like carbon nitride (g-C3N4) nanosheets by in-situ loading method to construct ZIF-8@g-C3N4 (ZCN) smart nanoparticles which exhibited an acidic pH response with releasing Zn2+ cations and imidazole molecules to achieve an 87.2 % corrosion inhibition efficiency on carbon steel within 5 h. Modified by ZCN, epoxy coating (ZCN/EP) retained high barrier property even after a 40-day immersion in a 3.5 wt% NaCl solution. Meanwhile, ZCN responded to pH changes from localized corrosion, releasing inhibitors and forming zinc oxide/zinc hydroxide and Fe-Im chelate to further impede corrosion progression. Furthermore, combining the ability to absorb and reflect/scatter UV radiation, ZCN provided excellent UV resistance for ZCN/EP coatings to maintain exceptional anti-corrosion after 300 h of UV exposure, as well as good surface characteristics and thermal–mechanical properties. This work provides a novel concept for developing long-lasting coatings with multifunctionality.

Construction of nitrogen-rich groups @ zirconium-based metal-organic frameworks for efficient iodine capture

Efficient capture of radioactive iodine serves as an inevitable demand for secure utilization of nuclear energy, environmental conservation, and human health. In this contribution, a series of iodine adsorbent materials Im@UiO-66 were fabricated by encapsulating imidazole (Im) molecules into the pore of a classical zirconium-based metal–organic frameworks UiO-66, employing a simple and feasible vapor-diffusion strategy. Compared with original UiO-66, the resulting composites achieved a significant enhancement in iodine capture performance. Particularly, Im@UiO-66-3 demonstrated outstanding iodine adsorption performance with capacities of 4.66 g g−1 for vapor and 915 mg g−1 for solution, which were 3.5 and 9.2 times of the original UiO-66, respectively. Moreover, the introduction of nitrogen through ligand encapsulation provided additional sites for iodine immobilization. The primary mechanism underlying this remarkable performance was identified as charge transfer between iodine and imidazole (Im) molecules. The research offers valuable insights for the design of high-efficiency iodine adsorbents.

Simulating Metal-Imidazole Complexes.

One commonly observed binding motif in metalloproteins involves the interaction between a metal ion and histidine's imidazole side chains. Although previous imidazole-M(II) parameters established the flexibility and reliability of the 12-6-4 Lennard-Jones (LJ)-type nonbonded model by simply tuning the ligating atom's polarizability, they have not been applied to multiple-imidazole complexes. To fill this gap, we systematically simulate multiple-imidazole complexes (ranging from one to six) for five metal ions (Co(II), Cu(II), Mn(II), Ni(II), and Zn(II)) which commonly appear in metalloproteins. Using extensive (40 ns per PMF window) sampling to assemble free energy association profiles (using OPC water and standard HID imidazole charge models from AMBER) and comparing the equilibrium distances to DFT calculations, a new set of parameters was developed to focus on energetic and geometric features of multiple-imidazole complexes. The obtained free energy profiles agree with the experimental binding free energy and DFT calculated distances. To validate our model, we show that we can close the thermodynamic cycle for metal-imidazole complexes with up to six imidazole molecules in the first solvation shell. Given the success in closing the thermodynamic cycles, we then used the same extended sampling method for six other metal ions (Ag(I), Ca(II), Cd(II), Cu(I), Fe(II), and Mg(II)) to obtain new parameters. Since these new parameters can reproduce the one-imidazole geometry and energy accurately, we hypothesize that they will reasonably predict the binding free energy of higher-level coordination numbers. Hence, we did not extend the analysis of these ions up to six imidazole complexes. Overall, the results shed light on metal-protein interactions by emphasizing the importance of ligand-ligand interaction and metal-π-stacking within metalloproteins.

Encapsulation of Imidazole into Ce-Modified Mesoporous KIT-6 for High Anhydrous Proton Conductivity.

Imidazole molecules entrapped in porous materials can exhibit high and stable proton conductivity suitable for elevated temperature (>373 K) fuel cell applications. In this study, new anhydrous proton conductors based on imidazole and mesoporous KIT-6 were prepared. To explore the impact of the acidic nature of the porous matrix on proton conduction, a series of KIT-6 materials with varying Si/Al ratios and pure silica materials were synthesized. These materials were additionally modified with cerium atoms to enhance their Brønsted acidity. TPD-NH3 and esterification model reaction confirmed that incorporating aluminum into the silica framework and subsequent modification with cerium atoms generated additional acidic sites. UV-Vis and XPS identified the presence of Ce3+ and Ce4+ in the KIT-6 materials, indicating that high-temperature treatment after cerium introduction may lead to partial cerium incorporation into the framework. EIS studies demonstrated that dispersing imidazole within the KIT-6 matrices resulted in composites showing high proton conductivity over a wide temperature range (300-393 K). The presence of weak acidic centers, particularly Brønsted sites, was found to be beneficial for achieving high conductivity. Cerium-modified composites exhibited conductivity surpassing that of molten imidazole, with the highest conductivity (1.13 × 10-3 S/cm at 393 K) recorded under anhydrous conditions for Ce-KIT-6. Furthermore, all tested composites maintained high stability over multiple heating and cooling cycles.

Correlation between molecular structures and performance of corrosion inhibition of carbon steel by some imidazole analogs in HCl 1 M: Integrating practical and theoretical aspects

Two types of imidazole analogs, namely 1-((4RS,5SR)-2,4,5-tris(4-methoxyphenyl)-4,5-dihydro-1 H-imidazol-1-yl)ethan-1-one (TOIE) and (4SR,5RS)-2,4,5-tri(furan-2-yl)-4,5-dihydro-1 H-imidazole (TFMI), were probed as corrosion-inhibiting substances for carbon steel in hydrochloric acid (HCl) milieu by dint of potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), ultraviolet-visible spectroscopy (Uv-visible), and scanning electron microscopy (SEM), together with theoretical approaches. The findings reveal that anticorrosion performance depends on both temperature and concentration; it reached 94.9 % for TOIE and 89.2 % for TFMI at 0.001 M under 303 K, respectively, but it was 90.2 and 79.4 %, respectively, at 0.001 M under 333 K. Examination of PDP revealed that all imidazole analogs perform as mixed-type inhibitors. Additionally, the adsorption mode of imidazole analogs on carbon steel complies with the Langmuir adsorption isotherm and includes a chemisorption process. The surface (SEM) and milieu (UV–visible) analyses substantiate that corrosion protection happens as a result of imidazole molecules' adsorption at the carbon steel interface. The obtained quantum chemical indices, such as global softness, electron transfer fraction, and energy gap, together with Fukui indices, can give a good interpretation of the effectiveness of inhibition. Molecular dynamics simulations (MDS) discovered that the TOIE and TFMI molecules, in a flat manner, are adsorbed on carbon steel orbitals, thus giving rise to more effective adsorption and corrosion inhibition.

Understanding the adsorption of imidazole corrosion inhibitor at the copper/water interface by ab initio molecular dynamics

Understanding the adsorption mechanisms of organic corrosion inhibitors at metal/water interfaces is crucial for designing corrosion inhibitors. Imidazole adsorption at copper/water surfaces was investigated via ab initio molecular dynamics simulations. The adsorption energy of imidazole on copper in water is slightly more positive than that in vacuum, which is attributed to the hydrogen bond interaction between imidazole and water molecules. Imidazole adsorption changes interfacial water density and dipole distribution, disrupts hydrogen bond networks, and decreases water residence time at the interface. These characteristics are considered to be correlated to the decreased corrosion rate induced by imidazole adsorption.

Crystal structure and Hirshfeld surface analysis of (1H-imidazole-κN3)[4-methyl-2-({[2-oxido-5-(2-phenyl-diazen-1-yl)phen-yl]methyl-idene}amino)penta-noate-κ3O,N,O']copper(II).

The title copper(II) complex, [Cu(C18H19N3O3)(C3H4N2)], consists of a tridentate ligand synthesized from l-leucine and azo-benzene-salicyl-aldehyde. One imidazole mol-ecule is additionally coordinated to the copper(II) ion in the equatorial plane. The crystal structure features N-H⋯O hydrogen bonds. A Hirshfeld surface analysis indicates that the most important contributions to the packing are from H⋯H (52.0%) and C⋯H/H⋯C (17.9%) contacts.

Superprotonic conductivity of ketoenamine covalent-organic frameworks grafted by imidazole-based units

The achievement of covalent organic frameworks (COFs) with high stability and exceptional proton conductivity is of tremendous practical importance and challenge. Given this, we hope to prepare the highly stable COFs carrying CN connectors and enhance their proton conductivity via a post-modification approach. Herein, one COF, TpTta, was successfully synthesized by employing 1,3,5-triformylphloroglucinol (Tp) and 4,4′,4″-(1,3,5-triazine-2,4,6-triyl)-trianiline (Tta) as starting materials, which has a β-ketoenamine structure bearing a large amount of –NH groups and intramolecular H-bonds. TpTta was then post-modified by inserting imidazole (Im) and histamine (His) molecules, yielding the corresponding COFs, Im@TpTta and His@TpTta, respectively. As a result, their proton conductivities were surveyed under changeable temperatures (30–100 °C) and relative humidities (68–98 %), revealing a degree of temperature and humidity dependence. Impressively, under identical conditions, the optimum proton conductivities of the two post-modified COFs are 1.14 × 10−2 (Im@TpTta) and 3.45 × 10−3 S/cm (His@TpTta), which are significantly greater than that of the pristine COF, TpTta (2.57 × 10−5 S/cm). Finally, their proton conduction mechanisms were hypothesized based on the computed activation energy values, water vapor adsorption values, and structural properties of these COFs. Additionally, the excellent electrochemical stability of the produced COFs was expressed, as well as the prospective application value.

Zr-Based MOF-Stabilized CO2-Responsive Pickering Emulsions for Efficient Reduction of Nitroarenes.

A Pickering emulsion is a natural microreactor for interfacial catalysis in which an emulsifier is critical. Recently, a metal-organic framework (MOF) has attracted attention to emulsify water-organic mixtures for constructing a Pickering emulsion. However, a few stimuli-responsive Pickering emulsions based on MOFs have been reported, and the MOF emulsifiers cannot be regenerated at room temperature. Herein, the Zr-MOF with a rodlike morphology is synthesized using ionic liquid as a modulator and then modified with n-(trimethoxysilylpropyl)imidazole (C3im) to prepare a series of functionalized Zr-MOFs (MOF-C3im). It is found that MOF-C3im is an excellent emulsifier to construct stable and CO2-responsive Pickering emulsions even at low content (>0.20 wt %). Notably, the emulsification and demulsification of the emulsions can be easily and reversibly switched by bubbling of CO2 and N2 alternatively at room temperature because CO2 and imidazole molecules anchored on the Zr-MOF underwent a reversible acid-base reaction, resulting in an obvious change in the wettability of the emulsifier. As a proof of concept, the reduction reactions of nitrobenzene have been successfully carried out in these Pickering emulsions, demonstrating the efficient integration as a microreactor for chemical reaction, product separation, and emulsifier recycling under ambient conditions. This strategy provides an innovative option to develop stimulus-responsive Pickering emulsions for sustainable chemical processes.

Reversible Hydrosulfide (HS-) Binding Using Exclusively C-H Hydrogen-Bonding Interactions in Imidazolium Hosts.

H2S is a physiologically important signaling molecule with complex roles in biology and exists primarily as HS- at physiological pH. Despite this anionic character, few investigations have focused on the molecular recognition and reversible binding of this important biological anion. Using a series of imidazole and imidazolium host molecules, we investigate the role of preorganization and charge on HS- binding. Using a macrocyclic bis-imidazolium receptor, we demonstrate the unexpected 2:1 host-guest binding of HS-, which was characterized both in solution and by X-ray crystallography. To the best of our knowledge, this is the first example of this binding stoichiometry for HS- binding. Moreover, the short C-H···S distances of 2.53, 2.54, 2.76, and 2.79 Å are well within the sum of the van der Waals radii of the interacting atoms, which is consistent with strong C-H···S interactions.

Synthesis and proton-conductive behaviour of two MOFs with covalently bonded imidazoles in the channels.

Immobilization of imidazole molecules as proton carriers into MOFs to facilitate proton conduction is a general strategy for developing high proton conductive materials. Herein, we designed two imidazole substituted phthalic acid ligands and constructed two novel MOFs, {[Zr6(OH)16(H3L1)4]Cl8·20H2O}n [Zr-MOF; H3L1 = 2-(1H-imidazol-4-yl) methylaminoterephthalic acid] and {Gd(HCOO)(H2L2)2}n [Gd-MOF; H3L2 = 5-(1H-imidazol-4-yl)methylaminoisophthalic acid] and fully studied their porous nature, stability and water-assisted proton conduction. The resulting Zr-MOF exhibits a high proton conductivity of 1.82 × 10-2 S cm-1 at 98% RH and 80 °C, while Gd-MOF has a proton conductivity of 3.01 × 10-3 S cm-1 at 98% RH and 60 °C.

Icing on the Cake: Imidazole-Anchored Strategy To Enhance the Proton Conductivity of Two Isostructural Ce(IV)/Hf(IV) Metal-Organic Frameworks.

In the field of proton conduction, the acquisition of crystalline metal-organic frameworks (MOFs) with high stability and ultrahigh proton conductivity has been of great research value and is worth continuous exploration. Here, we greenly synthesized a three-dimensional porous MOF (MOF-801-Ce) by using [(NH4)2Ce(NO3)6 and fumaric acid as starting materials and solvothermally synthesized Hf-UiO-66-NO2 by using HfCl4 and 2-nitroterephthalic acid as starting materials. A series of measurements have shown that both MOFs exhibit good water stability, acid-base stability, and thermal stability and demonstrate outstanding proton conductivity. At 100 °C and 98% relative humidity (RH), the proton conductivities (σ) could be 2.59 × 10-3 S·cm-1 for MOF-801-Ce and 0.89 × 10-3 S·cm-1 for Hf-UiO-66-NO2. To pursue higher proton conductivity, we further adopted the evaporation approach to encapsulate imidazole molecules in the pores of the two compounds, achieving the imidazole-encapsulated MOFs, Im@MOF-801-Ce and Im@Hf-UiO-66-NO2. As expected, their σ values were significantly boosted by almost an order of magnitude up to 10-2 S·cm-1. Finally, their proton-conductive mechanisms were explored in light of the structural information, gas adsorption/desorption, and other tests. The outstanding structural stability of these MOFs and their durability of the proton conduction capability manifested that they have great promise in electrochemical fields.

A Multifunctional Co-Based Metal-Organic Framework as a Platform for Proton Conduction and Ni trophenols Reduction.

The design and development of proton conduction materials for clean energy-related applications is obviously important and highly desired but challenging. An ultrastable cobalt-based metal-organic framework Co-MOF, formulated as [Co2(btzip)2(μ2-OH2)] (namely, LCUH-103, H2btzip = 4, 6-bis(triazol-1-yl)-isophthalic acid) had been successfully synthesized via the hydrothermal method. LCUH-103 exhibits a three-dimensional framework and a one-dimensional microporous channel structure with scu topology based on the binuclear metallic cluster {Co2}. LCUH-103 indicated excellent chemical and thermal stability; peculiarly, it can retain its entire framework in acid and alkali solutions with different pH values for 24 h. The excellent stability is a prerequisite for studying its proton conductivity, and its proton conductivity σ can reach up to 1.25 × 10-3 S·cm-1 at 80 °C and 100% relative humidity (RH). In order to enhance its proton conductivity, the proton-conducting material Im@LCUH-103 had been prepared by encapsulating imidazole molecules into the channels of LCUH-103. Im@LCUH-103 indicated an excellent proton conductivity of 3.18 × 10-2 S·cm-1 at 80 °C and 100% RH, which is 1 order of magnitude higher than that of original LCUH-103. The proton conduction mechanism was systematically studied by various detection means and theoretical calculations. Meanwhile, LCUH-103 is also an excellent carrier for palladium nanoparticles (Pd NPs) via a wetness impregnation strategy, and the nitrophenols (4/3/2-NP) reduction in aqueous solution by Pd@LCUH-103 indicated an outstanding conversion efficiency, high rate constant (k), and exceptional cycling stability. Specifically, the k value of 4-NP reduction by Pd@LCUH-103 is superior to many other reported catalysts, and its k value is as high as 1.34 min-1 and the cycling stability can reach up to 6 cycles. Notably, its turnover frequency (TOF) value is nearly 196.88 times more than that of Pd/C (wt 5%) in the reaction, indicating its excellent stability and catalytic activity.

Cu (II)-catalyzed: synthesis of imidazole derivatives and evaluating their larvicidal, antimicrobial activities with DFT and molecular docking studies

This paper deals with the evaluation of novel imidazole molecules for their antimicrobial and larvicidal activities. A series of imidazole derivatives 1(a–f) and 2(a–e) were prepared by the Mannich base technique using a Cu(II) catalyst. The Cu(phen)Cl2 catalyst was found to be more effective than other methods. FTIR, elemental analyses, mass spectrometry, 1H NMR, and 13C NMR spectroscopy were performed to elucidate the structures of the synthesised compounds. Antimicrobial and larvicidal activities were investigated for all compounds. The antibacterial activity of compounds (2d) and (2a) were highly active in S.aureus (MIC: 0.25 μg/mL) and K.pneumoniae (MIC: 0.25 μg/mL) compared to ciprofloxacin. Compound (1c) was significantly more effective than clotrimazole in C.albicans (MIC: 0.25 μg/mL). Molecular docking studies of compound 2d showed a higher binding affinity for the 1BDD protein (− 3.4 kcal/mol) than ciprofloxacin (− 4.4 kcal/mol). Compound 1c had a higher binding affinity (− 6.0 kcal/mol) than clotrimazole (− 3.1 kcal/mol) with greater frontier molecular orbital energy and reactivity properties of compound 1c (∆E gap = 0.13 eV). The activity of compound 1a (LD50: 34.9 μg/mL) was more effective in the Culex quinquefasciatus than permethrin (LD50: 35.4 μg/mL) and its molecular docking binding affinity for 3OGN protein (− 6.1 kcal/mol). These newly synthesised compounds can act as lead molecules for the development of larvicides and antibiotic agents.

Synthesis, characterization, and cytotoxic activity of some transition metal complexes with didentate (N,N) donor azo dye ligand derived from p-Anisidine

In an alkaline ethanolic solution, 2-[1-(4-Methoxyphenyl)azo]-4,5-dichloro imidazole (4-MPADI) was prepared by reacting a diazonium chloride salt solution of p-Anisidine with 4,5-Dichloroimidazole. Various metal ions, such as Cu(II), Pt(IV) and Au(III), were complexed with the synthesized ligand 4-MPADI. A variety of spectral techniques have been used to study the structures of the azo dye ligand (4-MPADI) and its chelate complexes, including elemental analysis (C.H.N), mass spectrum, 1H NMR, 13C NMR, FT-IR, UV–Vis, XRD, thermal analysis (TGA/DTA), and magnetic measurements. The molar conductivity indicates the complexes are electrolytes and contain conductive species except for the Cu(II)-Complex. Based on the results, the ligand (N, N) behaves as a didentate and coordinates to the metal ion via the nitrogen atom of the azomethine group (C = N) of heterocyclic imidazole molecule, as well as the nitrogen atom of the azo group (N = N). Additionally, DPPH radical scavenging assays were used to investigate the antioxidant activity of the ligand, Pt(IV), and Au(III). A DPPH radical scavenging assay measured the antioxidant activity of produced compounds in comparison with ascorbic acid, a known antioxidant. However, in vitro anticancer and toxicity test results were obtained against human oesophagal cancer (SK-GT4) cells using the ligand (4-MPADI), Pt(IV) and Au(III).

Self-Assembly Driven Formation of Functional Ultralong "Artificial Fibers" to Mitigate the Neuronal Damage Associated with Alzheimer's Disease.

Fibrillation of amyloid beta (Aβ) is the key event in the amyloid neurotoxicity process that induces a chain of toxic events including oxidative stress, caspase activation, poly(ADP-ribose) polymerase cleavage, and mitochondrial dysfunction resulting in neuronal loss and memory decline manifesting as clinical dementia in humans. Herein, we report the development of a novel, biologically active supramolecular probe, INHQ, and achieve functional nanoarchitectures via a self-assembly process such that ultralong fibers are achieved spontaneously. With specifically decorated functional groups on INHQ such as imidazole, hydroxyquinoline, hydrophobic chain, and hydroxyquinoline molecules, these ultralong fibers coassembled efficiently with toxic Aβ oligomers and mitigated the amyloid-induced neurotoxicity by blocking the aforementioned biochemical events leading to neuronal damage in mice. These functional ultralong "Artificial Fibers" morphologically resemble the amyloid fibers and provide a higher surface area of interaction that improves its clearance ability against the Aβ aggregates. The efficacy of this novel INHQ molecule was ascertained by its high ability to interact with Aβ. Moreover, this injectable, ultralong INHQ functional "artificial fiber" translocates through the blood-brain barrier and successfully attenuates the amyloid-triggered neuronal damage and pyknosis in the cerebral cortex of wild-type mouse. Utilizing various spectroscopic techniques, morphology analysis, and in vitro, in silico, and in vivo studies, these ultralong INHQ fibers are proven to hold great promise for treating neurological disorders at all stages with a potential to replace the existing medications, reduce complications in the brain, and eradicate the amyloid-triggered neurotoxicity implicated in numerous disorders in human through a rare synergistic mechanism.

Machine Learning Models for Melting Point Prediction of Ionic Liquids: CatBoost Approach

Using ionic liquids as phase changing materials is of particular interest in the context of heat storage. As a consequence, predicting accurately the melting point of ionic liquids is of capital importance as it is one of the most important thermophysical properties in this context. In this work we consider a data set composed of 2249 different ionic liquids, with a majority of imidazole or ammonium cation-based molecules. We present a free and easy-to-use melting point predictive algorithm built on the CatBoost algorithm, making strong use of molecular descriptors. Based on LASSO, we select the most relevant descriptors for the task at hand and compare the model with previous ones.