Actinobacterial peroxidase-mediated biodeterioration of hazardous explosive, 2, 4, 6, trinitrophenol by in silico and in vitro approaches.

Explosives are perilous and noxious to aquatic biota disrupting their endocrinal systems. Supplementarily, they exhibit carcinogenic, teratogenic and mutagenic effects on humans and animals. Henceforth, the current study has been targeted to biotransform the explosive, 2, 4, 6 trinitrophenol (TNP) by wetland peroxidase from Streptomyces coelicolor. A total peroxidase yield of 20,779 mg/l with 51.6 folds of purification was observed. In silico molecular docking cum in vitro appraisals were accomplished to assess binding energy and interacting binding site residues of peroxidase and TNP complex. TNP required a minimal binding energy of-6.91 kJ/mol and was subjected to biodeterioration (89.73%) by peroxidase in purified form, with 45 kDa and a similarity score of 34 by MASCOT protein analysis. Moreover, the peroxidase activity was confirmed with Zymogram analysis. Characterization of peroxidase revealed that optimum values of pH and temperature as 6 and 40 °C, respectively, with their corresponding stability varying from 3.5 to 7. Interestingly, the kinetic parameters such as Km and Vmax on 2,2'-azino-bis 3-ethylbenzothiazoline-6-sulfonic acid (ABTS) and H2O2 were 19.27 µm and 0.41 µm/min; 21.4 µm and 0.1 µm/min, respectively. Among the diverse substrates, chemicals and trace elements, ABTS (40 mM), citric acid (5 mM) and Fe2+ (5 mM) displayed the highest peroxidase activity. Computational docking and in vitro results were corroborative and UV-Vis spectroscopy, HPLC, FTIR and GC-MS indicated the presence of simple metabolites of TNP such as nitrophenols and benzoquinone, showcasing the efficacy of S. coelicolor peroxidase to biotransform TNP. Henceforth, the current study offers a promising channel for biological treatment of explosive munitions, establishing a sustainable green earth.

Rapid screening and target-guided isolation of antioxidants from German chamomile by 2,2-diphenyl-1-picrylhydrazyl-ultra-high-performance liquid chromatography-mass spectrometry coupled with off-line two-dimensional high-speed countercurrent chromatography.

German chamomile is one of the most effective herbal elements used in anti-allergic products and as an antioxidant. Herein, the antioxidant activity of different extract fractions of German chamomile was initially evaluated using an off-line 2,2-diphenyl-1-picrylhydrazyl spectrophotometric assay. The ethyl acetate extract demonstrated the highest efficacy in scavenging free radicals. Based on this, a rapid screening and separation method using ultra-high-performance liquid chromatography combined with the 2,2-diphenyl-1-picrylhydrazyl assay was implemented to identify antioxidants in the ethyl acetate fraction of German chamomile flowers. Ten potential radical scavengers were tentatively screened from German chamomile using a target-guided isolating approach with off-line two-dimensional high-speed countercurrent chromatography and the structures of the compounds were analyzed and identified. Ultimately, 10 radical scavengers were obtained from the ethyl acetate extract with a purity quotient exceeding 90%. The results demonstrated the effectiveness and reproducibility of this method for isolating potential antioxidants from complex mixtures in a targeted manner. This strategy can be applied to the target-guided isolation of complex mixtures of natural products with broad K-values and similar structures.

An amphiphilic dansyl based multianalyte sensor for the detection of Hg2+, PPi, and TNP: A three-in-one chemical sensor.

A fluorescent dansyl-based amphiphilic probe, 5-(dimethylamino)-N-hexadecylnaphthalene-1-sulfonamide (DLC), was synthesized and characterized to detect multiple analytes at different sensing environments. In acetonitrile, DLC detects nitro explosives such as trinitrophenol (TNP) and 2,4-dinitrophenol (2,4-DNP) by an emission "on-off" response method, and the detection limits (LOD) were estimated to be as low as 4.3 µM and 17.4 µM, respectively. Amphiphilic long chains of the probe were embedded into lipid bilayers to form nanoscale vesicles DLC.Ves. Nanovesicular probe DLC.Ves was found to be highly selective for Hg2+ among other metal ions and for pyrophosphate (PPi) ions among various anions. DLC.Ves could detect Hg2+ with a turn "on-off" emission and PPi with ratiometric change in emission at 525 nm. It is proposed that DLC.Ves could detect Hg2+ via the Hg2+-induced aggregation quenching mechanism and PPi through the Hydrogen bonding. The LODs are estimated as 6.41 µM and 70.9 µM for Hg2+ and PPi, respectively. 1H NMR, SEM, and fluorescence lifetime measurements confirmed the binding mechanism. Thus, it is believed that the simple fluorescent probe DLC could be a prominent sensor to detect multiple analytes depending on the sensing medium.

Optimization of PAS stain and similar Schiff's based methods for glycogen demonstration in liver tissue.

Demonstration of glycogen in tissue holds considerable diagnostic relevance across various pathological conditions, particularly in certain tumors. The histochemical staining of glycogen using methods utilizing Schiff's reagents is subject to influences arising from the type of fixative, fixation temperature, and oxidizing agents employed. This study aimed to assess diverse fixatives, fixation temperatures, and oxidizing agents, each with variable treatment durations, in conjunction with Schiff's reagent for optimal glycogen demonstration. Paraffin blocks derived from a rabbit's liver served as the experimental substrate, encompassing 340 paraffin sections subjected to different procedures. For tissues fixed at 4 °C, good staining outcomes, as determined by the periodic acid-Schiff (PAS) stain, were observed with 10% neutral buffered formalin (NBF), 80% alcohol, and Bouin's solution. Tissues fixed at room temperature (RT) demonstrated good PAS staining results with both 10% NBF and 80% alcohol. Notably, other oxidizing agents exhibited poor outcomes across all fixatives and fixation temperature, with two exceptions, as satisfactory staining results were obtained when using 5% chromic acid. Consequently, Both 10% NBF and 80% emerge as preferred fixatives of choice for glycogen demonstration when coupled with PAS stain. It is noteworthy that Bouin's solution could also provide good outcomes when fixation occurred at 4 °C.

Label-Free Detection of Unbound Bilirubin and Nitrophenol Explosives in Water by a Mechanosynthesized Dual Functional Zinc Complex: Recognition of Picric Acid in Various Common Organic Media.

High levels of unconjugated bilirubin (UB) in serum lead to asymptomatic and neonatal jaundice and brain dysfunctions. Herein, we have reported the detection of UB at as low as 1 µM in an aqueous alkaline medium using a Zn(II) complex. The specificity of the complex has been validated by the HPLC in the concentration window 6-90 µM, which is rare. The sensory response of the probe at physiological pH against nitro explosives developed it as an instant-acting fluorosensor for picric acid (PA) and 2,4-dinitrophenol (2,4-DNP). Spectroscopic titration provided a binding constant of 4×105  M-1 with PA. The naked eye detection was found to be 15 µM. The solid-state photoluminescent nature of the complex enabled it for PA sensing in the solid phase. Interestingly, the probe remained fluorescent in various volatile and non-volatile organic solvents. As a result, it can also detect PA and 2,4-DNP in a wide range of common organic media. NMR studies revealed the coordination of PA, 2,4-DNP, and UB to the Zn(II) center of the probe, which is responsible for the observed quenching of the probe with the analytes.

Formanilides from the culture broth of Perenniporia fraxinea.

A new formanilide dimer, fraxinin (1), and three known formanilides (2‒4) were isolated from the culture broth of Perenniporia fraxinea using silica gel and Sephadex LH-20 column chromatographies, medium-pressure liquid chromatography (MPLC), and preparative HPLC. The structures of these compounds were determined by spectroscopic methods, such as NMR and mass analysis, and by comparison of the spectra with previously reported data. The free radical scavenging activities of the isolated compounds were assessed using 2,2'-azinobis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) and 1,1-diphenyl-2-picrylhydrazyl (DPPH) radicals. Compounds 1‒3 exhibited ABTS radical scavenging activity with IC50 values in the range of 57.2-250.2 µM. Compounds 2 and 4 marginally reduced disease incidence of powdery mildew with a control value of 42% at 1.0 mg ml-1 in cucumber leaf disk assay.

Optimization of microwave-assisted extraction of antioxidant compounds from spring onion leaves using Box-Behnken design.

Many studies have explored the extraction of bioactive compounds from different onion solid wastes, such as bulb, skin, and peel. However, onion leaves have received limited attention despite their potential as a valuable source of nutraceutical compounds. This study aimed to valorise, for the first time, the agricultural waste in the form of spring onion leaves (CN, Cipollotto Nocerino) to obtain antioxidant-rich polyphenolic extracts. A Box-Behnken design (BBD) was used to assess the impact of microwave-assisted extraction (MAE) variables (temperature, time, extraction volume, and ethanol concentration) on total polyphenol content (TPC) measured by Folin-Ciocalteu method and the antioxidant power determined by FRAP assay. Response surface methodology (RSM) was applied, and regression equations, analysis of variance, and 3D response curves were developed. Our results highlighted that the TPC values range from 0.76 to 1.43 mg GAE g-1 dw, while the FRAP values range from 8.25 to 14.80 mmol Fe(II)E g-1 dw. The optimal extraction conditions predicted by the model were 60 °C, 22 min, ethanol concentration 51% (v/v), and solvent volume 11 mL. These conditions resulted in TPC and FRAP values of 1.35 mg GAE g-1 dw and 14.02 mmol Fe(II)E g-1 dw, respectively. Furthermore, the extract obtained under optimized conditions was characterized by UHPLC-ESI-Orbitrap-MS analysis. LC/MS-MS platform allowed us to tentatively identify various compounds belonging to the class of flavonoids, saponins, fatty acids, and lipids. Finally, the ability of CN optimal extract to inhibit the intracellular reactive oxygen species (ROS) release in a hepatocarcinoma cell line using an H2O2-induced oxidative stress model, was evaluated. The results highlighted the potential of CN extract as a valuable source of polyphenols with significant antioxidant properties, suitable for various applications in the food and pharmaceutical industries.

Dysosmaflavonoid A-F, new flavonols with potent DPPH radical scavenging activity from Dysosma versipellis.

Six new flavonols, including four glucosylated flavonols (dysosmaflavonoid A-D), one phenylpropanoid-substituted flavonol (dysosmaflavonoid E), and one phenyl-substituted flavonol (dysosmaflavonoid F), together with five known analogues, were isolated from the roots and rhizomes of Dysosma versipellis. Their structures were elucidated by comprehensive analysis of their NMR, IR, UV, HRESIMS, and HPLC data. The antioxidant activities of all isolated compounds were examined by 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging assay. Compounds 2, 3, 5-8, and 12 exhibited significant DPPH scavenging capacity with IC50 values of 33.95, 39.02, 31.17, 32.79, 31.85, 30.48, and 23.75 µM, respectively, in comparison with Trolox (IC50, 15.80 µM). Compound 12 displayed more potent DPPH radical scavenging activity than prenylated and (or) glucosided derivatives (2-4, or 10). The preliminary structure-activity relationship showed that the catechol structure in flavonol is essential for DPPH radical scavenging effect.

Synthesis, Crystal Structure, and Characterization of Energetic Salts Based on 3,5-Diamino-4H-Pyrazol-4-One Oxime.

In order to broaden the study of energetic cations, a cation 3,5-diamino-4H-pyrazol-4-one oxime (DAPO) with good thermal stability was proposed, and its three salts were synthesized by a simple and efficient method. The structures of the three salts were verified by infrared spectroscopy, mass spectrometry, elemental analysis, and single crystal X-ray diffraction. The thermal stabilities of the three salts were verified by differential scanning calorimetry and thermos-gravimetric analysis. DAPO-based energetic salts are analysed using a variety of theoretical techniques, such as 2D fingerprint, Hirshfeld surface, and non-covalent interaction. Among them, the energy properties of perchlorate (DAPOP) and picrate (DAPOT) were determined by EXPLO5 program combined with the measured density and enthalpy of formation. These compounds have high density, acceptable detonation performance, good thermal stability, and satisfactory sensitivity. The intermolecular interactions of the four compounds were studied by Hirshfeld surface and non-covalent interactions, indicating that hydrogen bonds and π-π stacking interactions are the reasons for the extracellular properties of perchlorate (DAPOP) and picrate (DAPOT), indicating that DAPO is an optional nitrogen-rich cation for the design and synthesis of novel energetic materials with excellent properties.

Synthesis, spectroscopic characterization, molecular docking and in vitro cytotoxicity investigations on 8-Amino-6-Methoxy Quinolinium Picrate: a novel breast cancer drug.

Density Functional Theory (DFT) studies of the 8-Amino-6-Methoxy Quinolinium Picrate (8A6MQP) molecule have been carried out with extensive and accurate investigations of detailed vibrational and spectroscopic investigations as well as validated experimentally. The 8A6MQP sample was synthesized and characterized using FT-IR, FT-Raman, FT-NMR and UV-Vis spectroscopic techniques. Subsequently, the optimized molecular structure and harmonic resonance frequencies of the molecule were computed based on DFT/B3LYP method with a 6-311G++(d,p) basis set using the Gaussian 09 program. The experimental and calculated vibrational wavenumbers were assigned. The absorption spectrum of the molecule was computed in the liquid phase (ethanol), which exhibits n to л* electronic transition and compared with the observed UV-Vis spectrum. Frontier molecular orbital analysis shows the molecular reactivity and kinetic stability of the molecule. The Mulliken atomic charge distribution and molecular electrostatic potential surface analysis of the molecule validate the reactive site of the molecule. The natural bond orbital analysis proves the bioactivity of the molecule. Molecular docking analysis indicates that the 8A6MQP molecule inhibits the action of DNA topoisomerase 2-alpha protein, which is associated with breast cancer. In addition, the in vitro cytotoxicity analysis of the 8A6MQP molecule against human cervical cancer cell lines (ME180) and human breast cancer cell lines (MDA MB 231) were determined by MTT assay, which evidences that the title molecule exhibits higher inhibition against the breast cancer cell lines compared to that of cervical cancer cell lines. Hence, the present study paves the way for the development of novel drugs in the treatment of breast cancer.Communicated by Ramaswamy H. Sarma.

p-Terphenyl glucosides from the culture broth of Phlebiopsis castanea.

A new p-terphenyl derivative, hydroxystrepantibin D (1), was isolated along with two known p-terphenyls (2 and 3) from the culture broth of Phlebiopsis castanea. These compounds were isolated using silica gel column chromatography, reversed-phase medium-pressure liquid chromatography, Sephadex LH-20 column chromatography, and preparative HPLC. Their structures were determined based on spectroscopic methods. These compounds exhibited free radical scavenging activities with IC50 values in the range from 22.2 to 158.4 µM against 2,2'-azinobis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) radical and in the range from 161.1 to 356.1 µM against 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical.

AIPE-active cationic Ir(III) complexes for efficient detection of 2,4,6-trinitrophenol and oxygen.

A cationic Ir(III) complex, Ir2, with a diphenylamino (DPA)-substituted 2-phenylbenzothiazole derivative as the cyclometalating ligand was designed and synthesized. Ir2 shows obvious aggregation-induced phosphorescent emission (AIPE) in H2O/CH3CN, compared with a non-DPA-substituted Ir1. The AIPE-active Ir2 demonstrates efficient detection of 2,4,6-trinitrophenol, providing a higher quenching constant (KSV = 2 644 330 M-1vs. 73 583 M-1 for Ir1) and a lower limit of detection (LOD = 2.23 nM vs. 50.17 nM for Ir1). High-resolution mass spectrometry analysis and density functional theory calculations demonstrate that photoinduced electron transfer may be responsible for the emission quenching. Immobilized in an ethyl cellulose film, Ir2 exhibits high oxygen sensitivity (KappSV = 0.0572 Torr-1vs. 0.0090 Torr-1 for Ir1) and excellent reversibility in 10 cycles. This work reveals that the DPA group plays an important role in tuning the AIPE properties and increasing the performances of the luminescent probes.

Mutual Activation of Two Radical Trapping Agents: Unusual "Win-Win Synergy" of Resveratrol and TEMPO during Scavenging of dpph• Radical in Methanol.

The reaction of the 2,2'-diphenyl-1-picrylhydrazyl radical (dpph•) with resveratrol in methanol (kMeOH = 192 M-1 s-1) is greatly accelerated in the presence of stable nitroxyl radical TEMPO• (kmixMeOH = 1.4 × 103 M-1 s-1). This synergistic effect is surprising because TEMPO• alone reacts with dpph• relatively slowly (kS = 31 M-1 s-1 in methanol and 0.03 M-1 s-1 in nonpolar ethyl acetate). We propose a putative mechanism in which a mutual activation occurs within the acid-base pair TEMPO•/RSV to the resveratrol (RSV) anion and TEMPOH•+ radical cation, both being extremely fast scavengers of the dpph• radical. The fast initial reaction is followed by a much slower but continuous decay of dpph• because a nitroxyl radical is recovered from the TEMPOnium cation, which is reduced directly by RSV/RSV- to TEMPO• or recovered indirectly via a reaction with methanol, producing TEMPOH subsequently oxidized by dpph• to TEMPO•.

Polyethyleneimine-capped copper nanoclusters for detection and discrimination of 2,4,6-trinitrotoluene and 2,4,6-trinitrophenol.

The detection and discrimination of 2,4,6-trinitrotoluene (TNT) and 2,4,6-trinitrophenol (TNP) from analogues are of great importance to global security and are full of challenges in the field of trace sensing. Here, benefitting from the strong electrophilicity of TNT, a sensing strategy is established by synthesizing polyethyleneimine capped copper nanoclusters (PEI-Cu NCs) with abundant -NH2 groups. By carefully controlling the size and structure of PEI-Cu NCs, Förster resonance energy transfer (FRET) from PEI-Cu NCs to the Meisenheimer complex occurs resulting from their spectral overlap when detecting TNT, while, due to the energy level match of TNP with PEI-Cu NCs, as well as the strong affinity between its -OH and -NH2 in PEI-Cu NCs, photo-induced electron transfer (PET) is feasibly expected. As a result, TNT and TNP could be detected from 26 types of analogues and cations with a limit of detection (LOD) of 26.57 and 12.82 nM, respectively. Besides, owing to the brown color of the Meisenheimer complex, the discrimination of TNT and TNP could be additionally realized by colorimetric detection. We expect that the proposed methodology would not only shine light on the detection and discrimination of TNT and TNP that mitigate against public security concerns, but also pave a way for the deep understanding of FRET and PET related fluorescence quenching mechanisms from the aspect of controllable sensing material design and synthesis.

An Ultrasensitive Picric Acid Sensor Based on a Robust 3D Hydrogen-Bonded Organic Framework.

Hydrogen-bonded organic frameworks (HOFs), as a newly developed porous material, have been widely used in various fields. To date, several organic building units (OBUs) with tri-, tetra-, and hexa-carboxylic acid synthons have been applied to synthesize HOFs. To our knowledge, di-carboxylic acids have rarely been reported for the construction of HOFs, in particular, di-carboxylic acid-based HOFs with fluorescence sensing properties have not been reported. In this study, a rare example of a di-carboxylic acid-based, luminescent three-dimensional hydrogen-bonded organic framework has been successfully constructed and structurally characterized; it has a strong electron-rich property originated from its organic linker 9-phenylcarbazole-3,6-dicarboxylic acid. It represents the first example of HOF-based sensors for the highly selective and sensitive detection of PA (Picric acid) with reusability; the LOD is less than 60 nM. This work thus provides a new avenue for the fabrication of fluorescent HOFs sensing towards explosives.

A metal complex based fluorescent chemodosimeter for selective detection of 2,4-dinitrophenol and picric acid in aqueous media.

This work describes the syntheses, characterization, crystal structures, absorption and emission spectra and DFT calculations of three dizinc(II) compounds of the composition [ZnII2L(µ1,1-N3)(N3)2] (1) [Zn2L'(2,4-dinitrophenolate)2] (2) and [Zn2L'(picrate)2] (3), respectively, (where HL is the 1 : 2 condensation product of 4-ethyl-2,6-diformylphenol and N-methylethylenediamine and H2L' (a diamino-diimino-diphenol system) is a new type of macrocyclic ligand). Compound 1 is water soluble and its aqueous solution exhibits intense fluorescence properties. 2,4-Dinitrophenol (DNP) and picric acid (PA) selectively quench the fluorescence intensity of 1 to a significant extent, revealing that 1 is a fluorescence sensor of DNP and PA. Compounds 2 and 3 were prepared by mixing 1 with DNP and PA. As a huge change in the system (acyclic to macrocyclic) occurs while exhibiting sensing behaviour, it is evident that 1 senses DNP and PA through a chemodosimetric approach in aqueous media. For sensing nitroaromatic compounds, compound 1 acts as (i) a rare chemodosimeter, (ii) a rare metal containing chemodosimeter and (iii) a rare fluorescent chemosensor in aqueous media. Based on the ESI-MS and single crystal X-ray structures, it has been possible to establish a mechanism for the conversion of the acyclic system in 1 to a new type of macrocyclic system in 2 and 3. It has been established from DFT calculations that ground state complexation via charge transfer and IFE can be considered as the major reason for the DNP/PA stimulated strong fluorescence quenching.

Multispectral and Molecular Docking Studies Reveal Potential Effectiveness of Antidepressant Fluoxetine by Forming π-Acceptor Complexes.

Poor mood, lack of pleasure, reduced focus, remorse, unpleasant thoughts, and sleep difficulties are all symptoms of depression. The only approved treatment for children and adolescents with major depressive disorder (MDD) is fluoxetine hydrochloride (FXN), a serotonin selective reuptake inhibitor antidepressant. MDD is the most common cause of disability worldwide. In the present research, picric acid (PA); dinitrobenzene; p-nitro benzoic acid; 2,6-dichloroquinone-4-chloroimide; 2,6-dibromoquinone-4-chloroimide; and 7,7',8,8'-tetracyanoquinodimethane were used to make 1:1 FXN charge-transfer compounds in solid and liquid forms. The isolated complexes were then characterized by elemental analysis, conductivity, infrared, Raman, and 1H-NMR spectra, thermogravimetric analysis, scanning electron microscopy, and X-ray powder diffraction. Additionally, a molecular docking investigation was conducted on the donor moiety using FXN alone and the resulting charge transfer complex [(FXN)(PA)] as an acceptor to examine the interactions against two protein receptors (serotonin or dopamine). Interestingly, the [(FXN)(PA)] complex binds to both serotonin and dopamine more effectively than the FXN drug alone. Furthermore, [(FXN)(PA)]-serotonin had a greater binding energy than [FXN]-serotonin. Theoretical data were also generated by density functional theory simulations, which aided the molecular geometry investigation and could be beneficial to researchers in the future.

Antioxidant, Antidiabetic, Anticholinergic, and Antiglaucoma Effects of Magnofluorine.

Magnofluorine, a secondary metabolite commonly found in various plants, has pharmacological potential; however, its antioxidant and enzyme inhibition effects have not been investigated. We investigated the antioxidant potential of Magnofluorine using bioanalytical assays with 2,2-azinobis (3-ethylbenzothiazoline-6-sulfonic acid) (ABTS•+), N,N-dimethyl-p-phenylenediamine dihydrochloride (DMPD•+), and 1,1-diphenyl-2-picrylhydrazyl (DPPH•) scavenging abilities and K3[Fe(CN)6] and Cu2+ reduction abilities. Further, we compared the effects of Magnofluorine and butylated hydroxytoluene (BHT), butylated hydroxyanisole (BHA), α-Tocopherol, and Trolox as positive antioxidant controls. According to the analysis results, Magnofluorine removed 1,1-diphenyl-2-picrylhydrazyl (DPPH) radicals with an IC50 value of 10.58 µg/mL. The IC50 values of BHA, BHT, Trolox, and α-Tocopherol were 10.10 µg/mL, 25.95 µg/mL, 7.059 µg/mL, and 11.31 µg/mL, respectively. Our results indicated that the DPPH· scavenging effect of Magnofluorine was similar to that of BHA, close to that of Trolox, and better than that of BHT and α-tocopherol. The inhibition effect of Magnofluorine was examined against enzymes, such as acetylcholinesterase (AChE), α-glycosidase, butyrylcholinesterase (BChE), and human carbonic anhydrase II (hCA II), which are linked to global disorders, such as diabetes, Alzheimer's disease (AD), and glaucoma. Magnofluorine inhibited these metabolic enzymes with Ki values of 10.251.94, 5.991.79, 25.411.10, and 30.563.36 nM, respectively. Thus, Magnofluorine, which has been proven to be an antioxidant, antidiabetic, and anticholinergic in our study, can treat glaucoma. In addition, molecular docking was performed to understand the interactions between Magnofluorine and target enzymes BChE (D: 6T9P), hCA II (A:3HS4), AChE (B:4EY7), and α-glycosidase (C:5NN8). The results suggest that Magnofluorine may be an important compound in the transition from natural sources to industrial applications, especially new drugs.

Rational synthesis of a pyridyl-imidazoquinazoline based multifunctional 3D Zn(II)-MOF: structure, luminescence, selective and sensitive detection of Al3+ and TNP, and its semiconducting device application.

In the age of sustainable development, the exploration of multifunctional materials is of high priority due to their economic benefits and environmental suitability. A stable luminescent coordination polymer, [Zn2(tdc)4(pdiq)3] (1), (pdiq = pyridyl-imidazoquinazoline; H2tdc = 2,5-thiophenedicarboxylic acid) has been prepared and structurally confirmed by single-crystal X-ray diffraction analysis. The 3D framework consists of a distorted octahedral geometry with a ZnO4N2 coordination sphere where four carboxylato-O donations come from two tdc2- as bridging ligands and two pyridyl-Ns come from two pdiq. The π⋯π interactions between the imidazolium and phenyl groups bestow robustness on the architecture. The compound is chemically stable to water, shows tolerance to acid/base aqueous solutions (pH = 2-12), and is stable to the impact of organic solvents. The high dispersibility of Zn-MOF (1) in acetonitrile may enhance the fluorescence intensity compared to that in water, which prompted fluorescence measurements in the former solvent and it is used for the efficient and selective turn-off ratiometric sensing of Al3+ ions (LOD, 1.39 × 10-7 M). In addition, the fluorescence emission of 1 is instantly quenched by trinitrophenol (TNP) and the LOD is 1.54 × 10-7 M. The Tauc's plot is used to measure the semiconducting band gap (3.33 eV) and the electrical conductivity is significantly increased upon illumination (Λ: 1.14 × 10-3 S m-1 (dark), 5.35 × 10-3 S m-1 (light)) and the energy barrier declines marginally (FB: 0.57 (dark), 0.49 (light)). Transit time (τ) and diffusion length (LD) at the quasi-Fermi level were analyzed to offer information on the charge transport mechanism of the compound. The better performance on photo-irradiation signifies the enhanced charge transfer kinetics of a Zn-MOF coated thin-film device (TFD 1), which encourages its application in semiconductor devices.

Synthesis of samarium orthoferrite-based perovskite nanoparticles as a turn-on fluorescent probe for trace level detection of picric acid.

Picric acid (2,4,6-trinitrophenol, PA) is a common constituent of many powerful explosives, thus, development of the chemical probes for trace level detection of PA is a crucial current challenge in both public security and environmental protection. In this work, the applicability of the new perovskite-type oxide SmFeO3 nanoparticles as an inorganic fluorescence turn-on probe for the selective and sensitive recognition of PA in organic and aqueous media was investigated. The synthesis of nanoparticles SmFeO3 was carried out using the surfactant-assisted templating approach which proceeds through the sol-gel process based on nonionic surfactant Triton X-100. The synthesized SmFeO3 nanoparticles exhibited strong solvent-dependent emission at 330 nm wavelength with absorption maxima at 225 nm. Among the tested explosives, the probe showed the highest sensitivity and selectivity for detecting PA in water and water/acetonitrile mixture. The response time for detecting PA was less than 5 s. The limits of detection for PA in acetonitrile and water/acetonitrile mixture were 2.1 µM and 1.1 µM, respectively. Furthermore, to investigate the nature of the fluorescence turn-on sensing mechanism, the experimental data of the dynamic light scattering (DLS) technique and zeta-potential were used. Both techniques confirmed the aggregation-induced emission (AIE) mechanism for detection of PA with the synthesized turn-on probe. The results of the present work will have a considerable impact on the development and applications of a new class of inorganic fluorescence turn-on probes for the detection of PA.