One-pot Research Articles

Biomass-incorporated KNO3-C/γ-Al2O3 bifunctional catalyst for efficient biodiesel production

Biodiesel has gained attention as a promising renewable and sustainable alternative to fossil fuels, which necessitated the development of an effective and eco-friendly catalyst for transesterification processes. Herein, this research reported the development of a highly efficient bifunctional catalyst by incorporating carbon from oil palm leaves (OPLs) into KNO3/γ-Al2O3 catalyst, synthesized through a facile method, to concurrently catalyze the waste cooking oil (WCO) transesterification and free fatty acids (FFAs) esterification in a one-pot reaction. Proposed Box-Behnken Design (BBD) model's ideal conditions, experimentally yielded an average of 93.74 % biodiesel yield. Meanwhile, analysis revealed that the catalyst with 30 wt% KNO3 loadings and 1.0 g oil palm leaves dosage (OPLD), calcined at 700 °C, has a BET surface area of 46.93 m2/g and exhibited the presence of K2O, K2O2 and K2C2 active species on the catalyst surface. In addition to exhibiting high total basicity and acidity of 2.9 mmol/g and 2.1 mmol/g, respectively, environmental studies suggested this catalyst generated less waste, highlighting its significant potential of being used for efficient biodiesel production. Therefore, present research introduces a new approach for synthesizing a fruitful and ecofriendly bifunctional catalyst to attain one-pot biodiesel production from low-grade oils.

A magnetic nanocatalyst based on Bronsted acid and Lewis acid centers for the efficient synthesis of polycyclic melting 1,5-benzodiazepines

In this study, 3-(Triethoxysilyl)propyl chloride (CPTES) was used to modify the surface of magnetic nanoparticles Fe3O4@SiO2, and aminomethylphosphonic acid (AMPA) was further anchored on the surface. Then, Ce (III) was used as the ligand to immobilize the surface of the modified material with N/O as the donor. Magnetic nanocatalysts (Fe3O4@SiO2@CPTES@AMPA@CeCl3) were successfully prepared. The prepared catalysts were characterized by infrared spectroscopy (FT-IR), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), transmission electron microscopy (TEM), nitrogen absorption-desorption experiment (BET), vibrating sample magnetometer (VSM), energy dispersive spectroscopy (EDS) and inductively coupled plasma atomic emission spectrometry (ICP-AES). A synergetic effect of Brønsted and Lewis acid (AMPA and CeCl3) of the magnetic nanocatalyst was examined to active carbonyl, imine or enamine bonds for the synthesis of polycyclic fused 1,5-benzodiazepine with quaternary carbon centers or quinoxaline ring in a one-pot method. It was found that this catalyst exhibited excellent catalytic activities (TON up to 111368, TOF up to 110232 h−1) and high selectivities in the synthesis of fused 1,5-benzodiazepine compounds (22 examples, 85–96 % yields). The mechanism for the synthesis of polycyclic fused 1,5-benzodiazepine catalyzed by Fe3O4@SiO2@CPTES@AMPA@CeCl3 was proposed. The nanocatalyst was readily recovered by simple magnetic decantation and can be recyclable without obviously reducing catalytic activity up to seven times.

One pot synthesis and crystal of N-benzoyl(benzo)thiazol-2-amine borodifluoride complexes (NBO) with aggregation induced luminescence properties

In this paper, N-benzoyl(benzo)thiazol-2-amine borodifluoride complexes (NBOs) were synthesized directly from benzoyl chloride and (benzo)thiazol-2-amine by one-pot method. The molecular structures of the target compounds were characterized by nuclear magnetic resonance (NMR), high resolution mass spectrometry and single crystal X-ray diffraction. The optical properties of the compounds were measured by UV–Vis absorption and fluorescence spectra. In CH2Cl2, this compounds exhibit large Stokes shifts, the maximum absorption peaks of NBO-1, NBO-2 and NBO-3 are 327 nm, 342 nm and 362 nm, and the maximum emission peaks are 400 nm, 442 nm and 498 nm, respectively. It can also be found that the absorption and emission spectra are redshifted with the increase of the conjugated system. Further more, we found that NBO-2 and NBO-3 molecules with additional benzo structure have the properties of aggregation induced emission, while NBO-1 show weak fluorescence in both solution and aggregation state.

Green synthesis of CoVS2-MOF@CMS nanocomposite electrode for sustainable approach towards eco-friendly energy storage and dopamine detection

Dopamine, a crucial brain chemical belonging to the catecholamine and phenethylamine chemical families, plays a vital role in promoting a healthy and happy life. Irregular dopamine release has been linked to various neurological disorders and depressive conditions. Therefore, conducting real-time, in vivo monitoring of dopamine levels is essential to gain a comprehensive understanding of its physiological functions. In this research, the hydrothermal technique was employed to synthesize copper‑molybdenum sulfide (Cu2MoS4 (CMS)). Further, we have reported the one-pot hydrothermal synthesis of CoVS2-MOF, using the bioactive chemical as fuel obtained from Euphorbia cognata Boiss. The specific capacity (Qs) of the sample CoVS2-MOF@CMS was calculated to be 820 Cg−1 at 3 mVs−1, a value expressively higher than that of the reference samples. Furthermore, in the supercapattery device, an outstanding Qs of 300 Cg−1 was achieved at 1.5 Ag−1, surpassing the previously observed values. The device demonstrated outstanding performance, including a coulombic efficiency of 89 %, a specific energy of 36.68 Whkg−1, and a power density (Pd) of 2218.53 Wkg−1. Moreover, the sensor typically yielded dopamine (DA) concentrations in human serum ranging from 100.8 % to 102.2 %. The utilization of the multifunctional CoVS2-MOF@CMS nanocomposite electrode material illustrates promising prospects for the fabrication of hybrid devices with applications in biomedical and energy harvesting fields.

Hollow core-shell Si-PEI@ZIF-67 with cross-linking effect for high-performance Li-ion batteries

Owing to its extremely high theoretical capacity (4200 mAh g−1), silicon (Si) has emerged as a promising candidate for lithium-ion batteries (LIBs) anodes. However, challenges such as a volumetric expansion of up to 300 % and poor electrical conductivity have impeded its application. Here, hollow core-shell Si-PEI@ZIF-67 synthesized via a simple one-pot method utilizing the unique properties of ZIF-67, including its porous nature, high surface area, and well-ordered structure, ZIF-67 coating effectively mitigates the volume expansion of nano-Si during cycles. Hollow core-shell structure can accelerate ion transfer and alleviate volume expansion. Moreover, Co2+ enrichment in the coating promotes the formation of a strong cross-linking network with the binder sodium alginate. This interaction not only enhances the adhesion between active material and current collector but also accelerates ion transport. Si-PEI@ZIF-67 composites demonstrate outstanding lithium storage performance in LIBs, achieving a stable capacity of 1134.4 mAh g−1 after 500 cycles at 1000 mA g−1. In addition, the discharge capacity of 828.7 mAh g−1 is maintained after 200 cycles at the high current density of 5000 mA g−1. The innovative synthesis method, utilizing ZIF-67 as a coating for nano-Si and establishing an interconnected network with the binder, offers a novel approach for other anodes.

One-pot synthesis and chiroptical activity of single Au-atom doped AuAg28 clusters protected by water-soluble chiral monothiol N‑acetyl‑(S)‑penicillamine (S-NAP)

Physicochemical properties of atomically precise metal clusters can be modulated by incorporating different metal atoms. In this article, successful one-pot synthesis of single Au-atom doped chiral AuAg28 clusters protected by water-soluble N‑acetyl‑(S)‑penicillamine (=S-NAP) is reported. The reduction of Ag and Au ions at 0 °C in the presence of S-NAP and triphenylphosphine (TPP) using tetramethylammonium borohydride (TMAB) is crucial. Importantly, upon doping of an Au atom to the monometallic Ag29 cluster, which improves the cluster stability, the chiroptical activity or maximum anisotropy factor of the bimetallic AuAg28 cluster is enhanced as compared to that of the monometallic species, which can be due to an increase in the rotatory strength that is probably brought about by the increased contribution of optical transition associated with helically-arranged surface shell layers. Such chiroptical behaviors suggest that the Au dopant position in the bimetallic cluster is not fluxional but rigid. Then the present results will help design some heteroatom-doped silver clusters with excellent chiroptical properties.

Faujasite/graphene nanoribbon hybrid adsorbent pellet for carbon dioxide capture

Pelletizing zeolite adsorbents is essential for practical applications, but conventional pelletization methods involve binders that can alter material properties. This study presents a one-pot approach to synthesizing FAU-type zeolite/graphene oxide nanoribbon (GONR) composite powders that can be pelletized by simple pressing without binders. This one-pot synthesis can be conducted without structure-directing agents, making the process simpler and more efficient. During zeolite crystallization, the particles decorate the strands of GONRs, effectively generating additional macropores and enhancing the pellets’ mechanical strength. Additionally, GONR suppresses water adsorption while maintaining good CO₂ adsorption, which improves the material’s performance under humid conditions. The FAU/GONR pellets exhibited enhanced mass transport properties compared to neat FAU pellets, as demonstrated by 10 times higher CO₂ permeability. The highest CO₂/N₂ selectivity of 76.5 was observed with 12 wt% GONR-containing pellet, and the performance was comparable to conventional pellets, while the fabrication procedure remained simple.

A bioactive self-healing hydrogel wound-dressing based on Tragacanth gum: Structural and invitro biomedical investigations

The design and development of wound-dressing hydrogels with desirable therapeutic effects and proper mechanical and self-healing properties are crucial in the healthcare sector. This research aims to prepare a new self-healing hydrogel based on Tragacanth, polyvinyl alcohol, and borax to be used as a wound dressing, the hydrogel was first prepared through a simple and one-pot reaction. The efficiency of the resulting product was then assessed based on the rheological and self-healing tests as well as cellular tests on a mouse fibroblast cell line (L929) including toxicity and scratch tests as well as the investigation of the expression of TGFβ1, TGFβ2, and VEGF-A gens (using Real-time PCR). The synthesized hydrogel exhibited proper mechanical strength, high self-healing features, and no toxicity (cell viability >100 %). Rheological studies indicate that hydrogels with a higher borax content (PVA: B ratio of 5:1) exhibit a higher storage modulus across all frequencies. The presence of hydrogel improved the migration of the L929 cells and scratch healing. The hydrogel also caused a significant improvement in the expression of the growth factors of the genes (P < 0.001). Therefore, it can be concluded that the prepared wound dressing can actively contribute to wound healing, opening promising potentials in medical applications.

High adsorption capacities for dyes by a pH-responsive sodium alginate/sodium lignosulfonate/carboxylated chitosan/polyethyleneimine adsorbent

Dyes are indispensable for the rapid development of society, but untreated dye wastewater can threaten human health. In this study, an adsorbent (SA/SL/CCS/PEI@MNPs) was synthesized by one-pot method using magnetic nanoparticles (MNPs), sodium alginate (SA), sodium lignosulfonate (SL), carboxylated chitosan (CCS) and polyethyleneimine (PEI). The adsorbent was mesoporous micrometer-sized particles with pore size of 34.92 nm, which was favorable for dynamic column experiments. SA/SL/CCS/PEI@MNPs possessed pH-responsive performance. Under acidic condition, the maximum adsorption capacities for anionic dyes (tartrazine, reactive black-5, indigo carmine) reached >550 mg/g. Under alkaline condition, those for cationic dyes (methylene blue, methyl violet, neutral red) exceeded 1900 mg/g. The function of the various modifiers was investigated. The results indicated that the incorporation of SL, CCS and PEI was able to provide plenty of sulfonate, carboxylate and amino/imine reactive groups so that adsorption capacities of dyes were improved. The adsorption mechanism was explored by FTIR and XPS. At the same time, the adsorption mechanism was more deeply analyzed using molecular dynamics simulations and radial distribution function. It was demonstrated that the dyes adsorption on the SA/SL/CCS/PEI@MNPs was mainly due to electrostatic attraction and π-π interaction. In addition, the adsorbent had good reusability, and the removal still reached over 90 % after five cycles. In conclusion, the adsorbent displayed a broad prospect for the adsorption of organic dyes.

Tuning the size and spatial distribution of Pt in bifunctional Pt-zeolite catalysts for direct coupling of ethane and benzene

Controlling the dispersion and position of metal active sites in bifunctional metal–acid zeolite catalysts is essential for achieving synergy between the metal and acid sites in tandem catalytic processes, but still challenging nowadays. Herein, we propose an approach to modulate the dispersion and position of Pt particles in ZSM-5 zeolite by employing various types of organic structure-directing agents (OSDAs) in the one-pot synthesis procedure. Systematic characterizations show that the OSDAs mainly influence the encapsulation of the Pt precursor into the ZSM-5 zeolite crystallites during the hydrothermal crystallization process, resulting in discrepancies in the dispersion and spatial distribution of Pt sites in the final Pt-zeolite catalysts. Comparative studies on different Pt-zeolite catalysts show that the formation of subnanometer Pt clusters and the close spatial proximity of Pt and Brønsted acid sites in the zeolite efficiently promote the tandem dehydrogenation-alkylation process and enhance the production rate of ethylbenzene in the direct ethane-benzene coupling reaction. This study offers insights into the design and synthesis of bifunctional metal-zeolite catalysts for tandem catalysis.

Inhalable drug-loaded silk fibroin carriers for pulmonary drug delivery.

The design and development of engineered micro and nano-carriers offering superior therapeutic performance compared to traditional delivery forms, are crucial in pharmaceutical research. Aerosolization and inhalation of carriers with improved solubility/stability of insoluble drugs, has huge potential for targeted drug delivery (DD) in various pulmonary diseases. Indeed, dedicated carriers must meet specific dimensional rules for proper lung delivery. Particles between 2-10 μm in size are normally deposited in the tracheobronchial region, while particles of 0.5-2 μm may be properly deposited in the alveoli. In this work, we report the development of inhalable nanostructured carries made of a 'green' bio-inspired polymer from aqueous solutions, i.e. silk fibroin (SF), efficiently loaded with a hydrophobic drug, i.e. the thyroid hormone levothyroxine (L-T4), a drug for the treatment of idiopathic pulmonary fibrosis. The aim is to optimize a standard method for the synthesis of SF-based nanocarriers with controlled size and shape, where a fine control of their geometrical properties is aimed at efficiently controlling the pulmonary DD. L-T4 loaded SF particles were synthesized through a one-pot co-precipitation method. Optimized systems were determined by varying the chemo-physical parameters during the synthesis. Ethylenediaminetetraacetic acid (EDTA) was used to remove CaCO3 cores. The proposed synthesis routes have led to two SF structures, whose structural heterogeneity and nanostructured morphology have been demonstrated using fluorescence microscopy, DLS, SEM and EDX. Two systems with varying shape and size have been obtained: (i) a flat disk-like SF structure with an irregular surface and an in-plane length of about 1-2 μm; (ii) solid SF nanospheres, obtained using ethylene glycol as additive, showing two size populations (main diameters of 0.5 μm and 1.7 μm). Solid nanospherical systems, in particular, show a tendency to arrange into agglomerates that, when loosely bound into smaller particles, can facilitate the delivery at the alveoli. Both formulations exhibited similar drug loading efficiencies, evaluated by HPLC analysis. However, SF nanospheres showed greater in vitro drug release after 24 hours. The demonstrated control over the characteristics imparted to the proposed DD systems may be critical to select the most suitable size/shape to achieve high rates of delivery to the appropriate lung compartment.

NiCo layered double hydroxides/carbon dots composites with S-doing for high-performance asymmetric supercapacitors

The pursuit of high-performance electrode materials for supercapacitors has led to the exploration of transition metal layered double hydroxides (LDH), which boast an impressive theoretical specific capacitance. However, their intrinsic limitations, such as poor electronic conductivity and slow diffusion kinetics, have posed significant challenges for their practical implementation. In this work, a NiCo LDH/carbon dots (CDs) composite with S-doping has been meticulously designed to overcome the aforementioned limitations through a synergistic combination of heteroatom doping and carbon incorporation. Utilizing a one-pot hydrothermal method, the composite electrode for the application of asymmetric supercapacitors have been in-situ growth on Ni foam substrate, which not only serves as a robust support but also contributes to the formation of NiCo LDH by providing a uniform Ni source, thereby ensuring strong adhesion and structural integrity. The morphology and microstructures of composites could be finely modulated by adjusting CDs amount. With moderate CDs contents, the optimum electrode S-LDH/CDs-2 exhibits distinctive 3D needle-like spherical morphology, coupled with the ample space for ion diffusion. Consequently, the electrode demonstrates outstanding electrochemical performance, featuring a high areal capacitance of 5157 mF cm−2 at a current density of 2 mA cm−2. Additionally, it exhibits noteworthy rate performance and maintains excellent cycling stability. Integrating the innovative electrode into asymmetric supercapacitors configuration, superior energy density (0.24–0.45 mWh cm−2) and power density (4–20 mW cm−2) as well as good stability have been achieved for the S-LDH/CDs-2//AC device. These results indicate that S-doped NiCo LDH/CDs composite electrode has the desirable potential to be a candidate for energy storage devices.

Multifunctional chitosan-based composite hydrogels engineered for sensing applications

Chitosan-based hydrogels, as natural high-molecular-weight flexible materials, are widely utilized due to their outstanding properties. In this research, we developed a one-pot method for synthesizing a novel PVA/CS@PPy-PDAx% conductive hydrogel and explored the internal bonding patterns through molecular dynamics simulations. By adding PPy-PDA nanoparticles into a hydrogel matrix, an interpenetrating conductive network established successfully. The uniform distribution of PPy-PDA nanoparticles endowed the hydrogel with good electrical conductivity (0.171 S/m), significantly enhanced mechanical properties, and strain sensing (S = 5.04), as well as near-infrared photothermal responsiveness (temperature increase of 41.9 °C within 30 s). Additionally, due to the hydrogel's significant photothermal conversion efficiency under near-infrared radiation, it exhibits rapid elimination of Escherichia coli with an antibacterial efficiency exceeding 90 %. The unique hydrogen-bonded crosslinked structure provides the hydrogel with excellent re-healing properties, allowing for restoration through a freeze-thaw process after damage. The conductivity remains nearly unchanged after re-healing, maintaining the material's integrity and functionality. The flexible sensor based on this hydrogel has a response time of 100 ms and can sensitively detect large-scale deformations (e.g., joint bending at various angles), different gravitational forces, and recognize human handwriting. These characteristics make this hydrogel a promising candidate for advancing intelligent wearable technologies and human-machine interaction systems.

Synthesis and investigation of polyvinylpyrrolidone-polymer content on magnetic and electromagnetic properties of electrospun BiFeO3, SrFe12O19, α-Fe2O3 nanostructures

A one-pot electrospinning technique was employed to synthesize polyvinylpyrrolidone (PVP)-based nanofibers containing bismuth ferrite (BiFeO3), strontium hexaferrite (SrFe12O19), and hematite (α-Fe2O3). The influence of PVP polymer concentration on structural properties revealed the formation of pure phases in all samples, except for BiFeO3 nanofibers, which contained an impurity Bi2Fe4O9 phase. Field-emission scanning electron microscope images showed that higher PVP concentrations resulted in longer, thicker nanofiber chains for all samples. Vibrating sample magnetometer analysis indicated that SrFe12O19 nanofibers exhibited strong ferrimagnetic properties with high saturation magnetization (60 emu g−1) and coercivity (5000 Oe), while the other samples displayed weaker magnetic properties. To address the fragility of nanofibers produced via the one-pot method, the highest PVP concentration nanofibers were incorporated into low and high concentrations of paraffin matrices. Electromagnetic testing showed that paraffin concentration significantly increased the real part of electrical permittivity for BiFeO3 nanofibers (from ∼2 to ∼4.5) compared to other compositions (∼2 to ∼3). Impedance results revealed that BiFeO3 nanofibers had the lowest resistance and likely higher reflectivity. Lastly, the real permittivity of nanofibers decreased with increasing frequency, aligning with Koop’s dielectric relaxation theory.

Developing an off-on fluorescence sensor based on red copper nanoclusters wrapped by sulfhydryl and polymer double ligands for sensitive detection of N-acetyl-L-cysteine

N-acetyl-L-cysteine (NAC) as a class of thiols is commonly used in the treatment of lung diseases, detoxification and prevention of liver damage. In this paper, 4-mercaptobenzoic acid (4-MBA) coated and polyvinylpyrrolidone (PVP) attached copper nanoclusters (4-MBA@PVP-CuNCs) were successfully synthesized using a simple one-pot method with an absolute quantum yield of 10.98 %, and its synthetic conditions (like effects of single/double ligands and temperature) were studied intensively. Then Hg2+ could quench the fluorescence of the 4-MBA@PVP-CuNCs and its fluorescence was restored with the addition of NAC. Based on the above principles, an off–on switching system was established to detect NAC. That is, the 4-MBA@PVP-CuNCs-Hg probe was prepared by adding Hg2+ to switch off the fluorescence of the CuNCs by static quenching, and then NAC was added to switch on the fluorescence of the probe based on the chelation of NAC and Hg2+. Moreover, the effects of metal ion types and mercury ion doses for the probe construction were also further discussed. The method showed excellent linearity in the range of 0.05–1.25 µM and low detection limit of 16 nM. Meanwhile, good recoveries in real urine, tablets and pellets were observed, which proved the reliability of the method and provided a convenient, fast and sensitive method for NAC detection.

EDAC-modified chitosan/imidazolium-polysulfone composite beads for removal of Cr(VI) from aqueous solution

To enhance the stability and adsorption performance of chitosan in Cr(VI)-contaminated acidic wastewater, a novel EDAC-modified-EDTA-crosslinked chitosan derivative (CSEC) was synthesized via a one-pot method with chitosan, 1-Ethyl-3-(3-dimethylaminopropyl) carbodiimide hydrochloride (EDAC), and Na2EDTA as raw materials. To further improve the mechanical strength and separation performance of CSEC, a novel composite bead (CSEP) of CSEC and imidazolium-functionalized polysulfone (IMPSF) was prepared through a phase inversion method. The chemical composition and microstructure of CSEC and CSEP were characterized by FESEM, FTIR, NMR and XPS techniques. The maximum adsorption capacities of CSEC and CSEP for Cr(VI) were 145.96 and 135.82 mg g−1 at pH 3, respectively, and the equilibrium time for Cr(VI) adsorption by CSEC and CSEP was 5 min and 8 h, respectively. The adsorption process of Cr(VI) by both CSEC and CSEP was exothermic and spontaneous. Compared to CSEC, CSEP has significantly enhanced resistance to interference from coexisting anions. The removal mechanism of Cr(VI) by CSEP might involve redox reaction as well as electrostatic attraction between Cr(VI) oxyanions and various nitrogen cations, including protonated amino groups, guanidinium groups, protonated tertiary amine groups, and imidazolium cations. The CSEP beads have potential application value in the treatment of acidic wastewater containing Cr(VI).

Cobalt-promoted palladium confined in HZSM-5 zeolite for toluene storage and oxidation capacity in humid environment

Although oxide-zeolite bifunctional catalysts with storage and oxidation capacity was efficient for VOCs removal, the inevitable moisture in the air usually harms the catalysts performance. Herein, cobalt was in situ confined with palladium in HZSM-5 by a one-pot hydrothermal method and significantly improved the storage and oxidation abilities in humid air. The optimal Pd0.90Co0.10@Z5 catalyst showed a considerable toluene storage capacity of 76.8 mg/g (100 ppm toluene/humid air, GHSV=60,000 h−1), and the best oxidation activity (600 ppm toluene/humid air, GHSV=60,000 h−1, TOFPd = 15.5 × 10−3 s−1 at 200 °C). Pd0.90Co0.10@Z5 formed an intrapenetrated mesoporous structure with the smallest Pd clusters of dAV=2.6 nm. The synergistic effect between palladium and cobalt promoted electron transfer and Pd0.90Co0.10@Z5 had the highest Pd2+/Pd0 ratio of 3.50. Co2+ can activate water to form Co(OH)3 and provide an additional ·OH oxidation pathway, ·OH and reactive oxygen species (O*) together promote the deep oxidation of intermediates. This work provides a novel approach that bimetallic collaboration combined with porous zeolite can improve the catalytic performance and water resistance.

A comprehensive investigation on one-pot synthesis of imidazole derivatives: quantum computational analysis, molecular docking, molecular dynamics simulations and antiviral activity against SARS-CoV-2

New derivatives of 4-(2-(2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4,5-diphenyl-1H-imidazol-1-yl)ethyl)morpholine (DDIM) have been successfully synthesised and characterised using spectral methods such as FT-IR, 1H NMR, and 13C NMR. Density functional theory (DFT) with the B3LYP/6-311G (d, p) level of theory was used to determine optimised bond parameters and single crystal XRD investigations confirmed the structure of DDIM. The results of single crystal XRD measurements aligned well with the optimised geometrical parameters from DFT calculations. Frontier molecular orbital computations provided insights into the molecule's stability, chemical reactivity and charge transfer. Atomic charges were determined using mulliken population analysis. The molecular electrostatic potential (MEP) mapped to electron density surfaces identified potential reactive sites. This molecule shows promise as a potential NLO material due to its high μβ0 value. Binding affinities were determined via molecular docking against the COVID-19 major protease (Mpro: 6WCF/6Y84/6LU7). A 100 ns molecular dynamics simulation under in silico physiological conditions confirmed the stability of the complex structure formed with the COVID-19 protein, revealing a stable conformation and binding pattern in an imidazole derivative environment. Additionally, in-silico analysis predicted favourable to moderate anti-viral activity and anticipated the compound's absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiles.

Preparation of silver-based metal-organic framework and chitosan hybrid material for removing drug and dye

Pharmaceuticals and personal care products and dyes have low biodegradability and high toxicity, seriously threaten the human health and ecological environment. Therefore, seeking effective removal methods has become the focus of research. In this study, silver-based metal-organic framework (Ag-MOF) and chitosan (CS) hybrid adsorbent (Ag-MOF-CS) was synthesized via solvothermal one-pot synthesis to remove diclofenac sodium (DCF) and acid Red 1 (AR1) from water for the first time. The morphology and structure of Ag-MOF-CS were confirmed by various characterizations. The effect on adsorption was investigated by changing the adsorbent dosage, pH and other conditions. The adsorption kinetics, adsorption isotherms and thermodynamics were analyzed. Ag-MOF-CS showed a high adsorption capacity. And the maximum adsorption capacity of Ag-MOF-CS for DCF and AR1 was 351.75 mg/g and 678.83 mg/g, respectively. The adsorbent bound to DCF and AR1 may via electrostatic forces, π-π interactions, hydrogen bonding. Even after four cycles of Ag-MOF-CS, the DCF removal can still be higher than 80 %. The eco-friendly Ag-MOF-CS demonstrated significant potential for utilization in treating wastewater.

Carbon dots-doped melamine–formaldehyde microsphere as a dual functional material for sensing and adsorption of oxytetracycline

The abuse of oxytetracycline (OTC) leaves serious environmental residues and triggers accumulation in organisms, constituting a threat to human health. Constructing an effective platform based on dual-functional materials for monitoring and removing OTC residues is a preferable solution. Herein, we proposed a novel composite material by doping carbon dots (CDs) into melamine–formaldehyde microsphere (MFM) through a one-pot method and named CDs@MFM, which inherited the fluorescence property of CDs and porous structure of MFM simultaneously. CDs@MFM demonstrated dual functions for the detection and removal of OTC concurrently within a few minutes, with its performance compared in detail with bare CDs and MFM as controls. By virtue of the pre-enrichment effect attributed to its porous structure, CDs@MFM exhibited a lower detection limit for OTC than bare CDs (0.027 mg/L vs 0.067 mg/L) and a higher adsorption capacity than MFM (73.01 mg/g vs 68.76 mg/g) resulting from more affiliated functional groups available for OTC provided by the CDs. Overall, CDs@MFM has proven to be an efficient and convenient candidate capable of monitoring and removing OTC synchronously, and this work offers an avenue for the design of dual-functional materials in the field of environmental science.