bluuebunny/crossref_metadata_2025 huggingface dataset:
Revealing Internal Rotation and 14N Nuclear Quadrupole Coupling in the Atmospheric Pollutant 4-Methyl-2-nitrophenol: Interplay of Microwave Spectroscopy and Quantum Chemical Calculations
Authors: Baweja Shefali , Antonelli Eleonore , Hussain Safia , Fernández-Ramos Antonio , Kleiner Isabelle , Nguyen Ha Vinh Lam , Sanz M. Eugenia
Published: February 2023

The structure and interactions of oxygenated aromatic molecules are of atmospheric interest due to their toxicity and as precursors of aerosols. Here, we present the analysis of 4-methyl-2-nitrophenol (4MNP) using chirped pulse and Fabry–Pérot Fourier transform microwave spectroscopy in combination with quantum chemical calculations. The rotational, centrifugal distortion, and 14N nuclear quadrupole coupling constants of the lowest-energy conformer of 4MNP were determined as well as the barrier to methyl internal rotation. The latter has a value of 106.4456(8) cm−1, significantly larger than those from related molecules with only one hydroxyl or nitro substituent in the same para or meta positions, respectively, as 4MNP. Our results serve as a basis to understand the interactions of 4MNP with atmospheric molecules and the influence of the electronic environment on methyl internal rotation barrier heights.
The Synergy between Zinc and Antimicrobial Peptides: An Insight into Unique Bioinorganic Interactions
Authors: Donaghy Caroline , Javellana Jose Gabriel , Hong Young-Jin , Djoko Karrera , Angeles-Boza Alfredo M.
Published: February 2023

Antimicrobial peptides (AMPs) are essential components of innate immunity across all species. AMPs have become the focus of attention in recent years, as scientists are addressing antibiotic resistance, a public health crisis that has reached epidemic proportions. This family of peptides represents a promising alternative to current antibiotics due to their broad-spectrum antimicrobial activity and tendency to avoid resistance development. A subfamily of AMPs interacts with metal ions to potentiate antimicrobial effectiveness, and, as such, they have been termed metalloAMPs. In this work, we review the scientific literature on metalloAMPs that enhance their antimicrobial efficacy when combined with the essential metal ion zinc(II). Beyond the role played by Zn(II) as a cofactor in different systems, it is well-known that this metal ion plays an important role in innate immunity. Here, we classify the different types of synergistic interactions between AMPs and Zn(II) into three distinct classes. By better understanding how each class of metalloAMPs uses Zn(II) to potentiate its activity, researchers can begin to exploit these interactions in the development of new antimicrobial agents and accelerate their use as therapeutics.
Trapping of Small Molecules within Single or Double Cyclo[18]carbon Rings
Authors: Trzęsowska Natasza , Wysokiński Rafał , Michalczyk Mariusz , Zierkiewicz Wiktor , Scheiner Steve
Published: February 2023

The encapsulation of a set of small molecules, H2, CO, CO2, SO2, and SO3, by a circular C18 ring is investigated by quantum calculations. These ligands lie near the center of the ring but, with the exception of H2, are disposed roughly perpendicular to the ring plane. Their binding energies with the C18 vary from 1.5 kcal/mol for H2 up to 5.7 kcal/mol for SO2, and the bonding is dominated by dispersive interactions spread over the entire ring. The binding of these ligands on the outside of the ring is weaker but allows the opportunity for each to bond covalently with the ring. A pair of C18 units lie parallel to one another. This pair can bind each of these ligands in the area between them with only small perturbations of the double ring geometry. The binding energies of these ligands to this double ring configuration are amplified by some 50% compared to the single ring systems. The presented data concerning the trapping of small molecules may have larger implications regarding hydrogen storage or air pollution reduction.
Click-Functionalization of Silanized Carbon Nanotubes: From Inorganic Heterostructures to Biosensing Nanohybrids
Authors: Manoharan Gririraj , Bösel Petra , Thien Jannis , Holtmannspötter Michael , Meingast Laura , Schmidt Mercedes , Eickmeier Henning , Haase Markus , Maultzsch Janina , Steinhart Martin , Wollschläger Joachim , Palma Matteo , Meyer Carola
Published: February 2023

Here we present an approach to functionalize silanized single-walled carbon nanotubes (SWNTs) through copper-free click chemistry for the assembly of inorganic and biological nanohybrids. The nanotube functionalization route involves silanization and strain-promoted azide–alkyne cycloaddition reactions (SPACC). This was characterized by X-ray photoelectron spectroscopy, scanning electron microscopy, transmission electron microscopy, Raman spectroscopy and Fourier transform infra-red spectroscopy. Silane–azide-functionalized SWNTs were immobilized from solution onto patterned substrates through dielectrophoresis (DEP). We demonstrate the general applicability of our strategy for the functionalization of SWNTs with metal nanoparticles (gold nanoparticles), fluorescent dyes (Alexa Fluor 647) and biomolecules (aptamers). In this regard, dopamine-binding aptamers were conjugated to the functionalized SWNTs to perform real-time detection of dopamine at different concentrations. Additionally, the chemical route is shown to selectively functionalize individual nanotubes grown on the surface of silicon substrates, contributing towards future nano electronic device applications.
Ascorbic Acid-Caused Quenching Effect of Protein Clusteroluminescence Probe: The Fast Fluorescent Detection of Ascorbic Acid in Vegetables
Authors: Song Jiying , Guo Xinyan , Chen Haiying , Tang Yunge , Han Lei
Published: February 2023

It is interesting and meaningful to explore fluorescent probes for novel rapid detection methods. In this study, we discovered a natural fluorescence probe, bovine serum albumin (BSA), for the assay of ascorbic acid (AA). Due to clusterization-triggered emission (CTE), BSA has the character of clusteroluminescence. AA shows an obvious fluorescence quenching effect on BSA, and the quenching effect increases with increasing concentrations of AA. After optimization, a method for the rapid detection of AA is established by the AA-caused fluorescence quenching effect. The fluorescence quenching effect reaches saturation after 5 min of incubation time and the fluorescence is stable within more than one hour, suggesting a rapid and stable fluorescence response. Moreover, the proposed assay method shows good selectivity and a wide linear range. To further study the mechanisms of AA-caused fluorescence quenching effect, some thermodynamic parameters are calculated. The main intermolecular force between BSA and AA is electrostatic, presumably leading to the inhibiting CTE process of BSA. This method also shows acceptable reliability for the real vegetable sample assay. In summary, this work will not only provide an assay strategy for AA, but also open an avenue for the application expansion of CTE effect of natural biomacromolecules.
Effects of Thymus vulgaris Oil on Sodium Hypochlorite-Induced Damage in Rats
Authors: Bolatli Güneş , Taş Fatih , Alayunt Naci Ömer
Published: February 2023

We aimed to determine the potential damage mechanisms of exposure to widely used sodium hypochlorite (NaOCl) and the effects of Thymus vulgaris on this exposure. Rats were divided into six groups: control, T. vulgaris, 4% NaOCl, 4% NaOCl + T. vulgaris, 15% NaOCl, and 15% NaOCl + T. vulgaris. Serum and lung tissue samples were taken after applying NaOCl and T. vulgaris by inhalation twice a day for 30 min for four weeks. The samples were examined biochemically (TAS/TOS), histopathologically, and immunohistochemically (TNF-α). In serum TOS values, the mean of 15% NaOCl was significantly higher than in 15% NaOCl + T. vulgaris. This was the opposite in terms of serum TAS values. Histopathologically, there was a significant increase in lung injury in 15% NaOCl; significant improvement was observed in 15% NaOCl + T. vulgaris. Immunohistochemically, there was a significant increase in TNF-α expression in both 4% NaOCl and 15% NaOCl; significant decreases were observed in both 4% NaOCl + T. vulgaris and 15% NaOCl + T. vulgaris. The use of sodium hypochlorite, which is harmful to the lungs and is widely used in homes and industries, should be limited. In addition, using T. vulgaris essential oil by inhalation may protect against the harmful effects of sodium hypochlorite.
Extraction of Gold Based on Ionic Liquid Immobilized in UiO-66: An Efficient and Reusable Way to Avoid IL Loss Caused by Ion Exchange in Solvent Extraction
Authors: Cui Xinyu , Wang Yani , Wang Yanfeng , Zhang Pingping , Lu Wenjuan
Published: February 2023

Ionic liquids (ILs) have received considerable attention as a promising green solvent for extracting metal ions from aqueous solutions. However, the recycling of ILs remains difficult and challenging because of the leaching of ILs, which is caused by the ion exchange extraction mechanism and hydrolysis of ILs in acidic aqueous conditions. In this study, a series of imidazolium-based ILs were confined in a metal–organic framework (MOF) material (UiO-66) to overcome the limitations when used in solvent extraction. The effect of the various anions and cations of the ILs on the adsorption ability of AuCl4− was studied, and 1-hexyl-3-methylimidazole tetrafluoroborate ([HMIm]+[BF4]−@UiO-66) was used for the construction of a stable composite. The adsorption properties and mechanism of [HMIm]+[BF4]−@UiO-66 for Au(III) adsorption were also studied. The concentrations of tetrafluoroborate ([BF4]−) in the aqueous phase after Au(III) adsorption by [HMIm]+[BF4]−@UiO-66 and liquid–liquid extraction by [HMIm]+[BF4]− IL were 0.122 mg/L and 18040 mg/L, respectively. The results reveal that Au(III) coordinated with the N-containing functional groups, while [BF4]− was effectively confined in UiO-66, instead of undergoing anion exchange in liquid–liquid extraction. Electrostatic interactions and the reduction of Au(III) to Au(0) were also important factors determining the adsorption ability of Au(III). [HMIm]+[BF4]−@UiO-66 could be easily regenerated and reused for three cycles without any significant drop in the adsorption capacity.
Discovering Hair Biomarkers of Alzheimer’s Disease Using High Resolution Mass Spectrometry-Based Untargeted Metabolomics
Authors: Su Yu-Hsiang , Chang Chih-Wei , Hsu Jen-Yi , Li Shih-Wen , Sung Pi-Shan , Wang Ru-Hsueh , Wu Chih-Hsing , Liao Pao-Chi
Published: February 2023

Hair may be a potential biospecimen to discover biomarkers for Alzheimer’s disease (AD) since it reflects the integral metabolic profiles of body burden over several months. Here, we described the AD biomarker discovery in the hair using a high-resolution mass spectrometry (HRMS)-based untargeted metabolomics approach. A total of 24 patients with AD and 24 age- and sex-matched cognitively healthy controls were recruited. The hair samples were collected 0.1-cm away from the scalp and further cut into 3-cm segments. Hair metabolites were extracted by ultrasonication with methanol/phosphate-buffered saline 50/50 (v/v) for 4 h. A total of 25 discriminatory chemicals in hair between the patients with AD and controls were discovered and identified. The AUC value achieved 0.85 (95% CI: 0.72~0.97) in patients with very mild AD compared to healthy controls using a composite panel of the 9 biomarker candidates, indicating high potential for the initiation or promotion phase of AD dementia in the early stage. A metabolic panel combined with the nine metabolites may be used as biomarkers for the early detection of AD. The hair metabolome can be used to reveal metabolic perturbations for biomarker discovery. Investigating perturbations of the metabolites will offer insight into the pathogenesis of AD.
Synthesis and Performance Evaluation of Novel Bentonite-Supported Nanoscale Zero Valent Iron for Remediation of Arsenic Contaminated Water and Soil
Authors: Raza Md Basit , Datta Siba Prasad , Golui Debasis , Barman Mandira , Das Tapas Kumar , Sahoo Rabi Narayan , Upadhyay Devi , Rahman Mohammad Mahmudur , Behera Biswaranjan , Naveenkumar A
Published: February 2023

Groundwater arsenic (As) pollution is a naturally occurring phenomenon posing serious threats to human health. To mitigate this issue, we synthesized a novel bentonite-based engineered nano zero-valent iron (nZVI-Bento) material to remove As from contaminated soil and water. Sorption isotherm and kinetics models were employed to understand the mechanisms governing As removal. Experimental and model predicted values of adsorption capacity (qe or qt) were compared to evaluate the adequacy of the models, substantiated by error function analysis, and the best-fit model was selected based on corrected Akaike Information Criterion (AICc). The non-linear regression fitting of both adsorption isotherm and kinetic models revealed lower values of error and lower AICc values than the linear regression models. The pseudo-second-order (non-linear) fit was the best fit among kinetic models with the lowest AICc values, at 57.5 (nZVI-Bare) and 71.9 (nZVI-Bento), while the Freundlich equation was the best fit among the isotherm models, showing the lowest AICc values, at 105.5 (nZVI-Bare) and 105.1 (nZVI-Bento). The adsorption maxima (qmax) predicted by the non-linear Langmuir adsorption isotherm were 354.3 and 198.5 mg g−1 for nZVI-Bare and nZVI-Bento, respectively. The nZVI-Bento successfully reduced As in water (initial As concentration = 5 mg L−1; adsorbent dose = 0.5 g L−1) to below permissible limits for drinking water (10 µg L−1). The nZVI-Bento @ 1% (w/w) could stabilize As in soils by increasing the amorphous Fe bound fraction and significantly diminish the non-specific and specifically bound fraction of As in soil. Considering the enhanced stability of the novel nZVI-Bento (upto 60 days) as compared to the unmodified product, it is envisaged that the synthesized product could be effectively used for removing As from water to make it safe for human consumption.
Heavy Atom-Free Triplet Photosensitizers: Molecular Structure Design, Photophysical Properties and Application in Photodynamic Therapy
Authors: Xiao Xiao , Zhao Xiaoyu , Chen Xi , Zhao Jianzhang
Published: February 2023

Photodynamic therapy (PDT) is a promising method for the treatment of cancer, because of its advantages including a low toxicity, non-drug-resistant character, and targeting capability. From a photochemical aspect, a critical property of triplet photosensitizers (PSs) used for PDT reagents is the intersystem crossing (ISC) efficiency. Conventional PDT reagents are limited to porphyrin compounds. However, these compounds are difficult to prepare, purify, and derivatize. Thus, new molecular structure paradigms are desired to develop novel, efficient, and versatile PDT reagents, especially those contain no heavy atoms, such as Pt or I, etc. Unfortunately, the ISC ability of heavy atom-free organic compounds is usually elusive, and it is difficult to predict the ISC capability of these compounds and design novel heavy atom-free PDT reagents. Herein, from a photophysical perspective, we summarize the recent developments of heavy atom-free triplet PSs, including methods based on radical-enhanced ISC (REISC, facilitated by electron spin–spin interaction), twisted π-conjugation system-induced ISC, the use of fullerene C60 as an electron spin converter in antenna-C60 dyads, energetically matched S1/Tn states-enhanced ISC, etc. The application of these compounds in PDT is also briefly introduced. Most of the presented examples are the works of our research group.
Effects and Mechanism of the Leontopodium alpinum Callus Culture Extract on Blue Light Damage in Human Foreskin Fibroblasts
Authors: Meng Xianyao , Guo Miaomiao , Geng Zaijun , Wang Ziqiang , Zhang Huirong , Li Sunhua , Ling Xiao , Li Li
Published: February 2023

Leontopodium alpinum is an important source of raw material for food, medicine, and modern cosmetics. The purpose of this study was to develop a new application for protection against blue light damage. To investigate the effects and mechanism of action of Leontopodium alpinum callus culture extract (LACCE) on blue light damage, a blue-light-induced human foreskin fibroblast damage model was established. The contents of collagen (COL-I), matrix metalloproteinase 1 (MMP-1), and opsin 3 (OPN3) were detected using enzyme-linked immunosorbent assays and Western blotting. The calcium influx and reactive oxygen species (ROS) levels were measured via flow cytometry and the results showed that the LACCE (10–15 mg/mL) promoted the production of COL-I, inhibited the secretion of MMP-1, OPN3, ROS and calcium influx, and may play a role in inhibiting the activation of blue light on the OPN3-calcium pathway. Thereafter, high-performance liquid chromatography and ultra-performance liquid chromatography–tandem mass spectrometry were used to quantitatively analyze the contents of nine active ingredients in the LACCE. The results indicated that LACCE has an anti-blue-light-damage effect and provides theoretical support for the development of new raw materials in the natural food, medicine, and skin care industries.
Thermally Crosslinked Hydrogen-Bonded Organic Framework Membranes for Highly Selective Ion Separation
Authors: Song Xiyu , Wang Chen , Gao Xiangyu , Wang Yao , Xu Rui , Wang Jian , Li Peng
Published: February 2023

The weak bonding energy and flexibility of hydrogen bonds can hinder the long-term use of hydrogen-bonded organic framework (HOF) materials under harsh conditions. Here we invented a thermal-crosslinking method to form polymer materials based on a diamino triazine (DAT) HOF (FDU-HOF-1), containing high-density hydrogen bonding of N-H⋯N. With the increase of temperature to 648 K, the formation of –NH– bonds between neighboring HOF tectons by releasing NH3 was observed based on the disappearance of the characteristic peaks of amino groups on FDU-HOF-1 in the Fourier transform infrared (FTIR) and solid-state nuclear magnetic resonance (ss-NMR). The variable temperature PXRD indicated the formation of a new peak at 13.2° in addition to the preservation of the original diffraction peaks of FDU-HOF-1. The water adsorption, acid-base stability (12 M HCl to 20 M NaOH) and solubility experiments concluded that the thermally crosslinked HOFs (TC-HOFs) are highly stable. The membranes fabricated by TC-HOF demonstrate the permeation rate of K+ ions as high as 270 mmol m−2 h−1 as well as high selectivity of K+/Mg2+ (50) and Na+/Mg2+ (40), which was comparable to Nafion membranes. This study provides guidance for the future design of highly stable crystalline polymer materials based on HOFs.
Boron Lewis Acid Catalysis Enables the Direct Cyanation of Benzyl Alcohols by Means of Isonitrile as Cyanide Source
Authors: Xu Tong-Tong , Zhou Jin-Lan , Cong Guang-Yuan , Sheng Jiang-Yi-Hui , Wang Shi-Qi , Ma Yating , Feng Jian-Jun
Published: February 2023

The development of an efficient and straightforward method for cyanation of alcohols is of great value. However, the cyanation of alcohols always requires toxic cyanide sources. Herein, an unprecedented synthetic application of an isonitrile as a safer cyanide source in B(C6F5)3-catalyzed direct cyanation of alcohols is reported. With this approach, a wide range of valuable α-aryl nitriles was synthesized in good to excellent yields (up to 98%). The reaction can be scaled up and the practicability of this approach is further manifested in the synthesis of an anti-inflammatory drug, naproxen. Moreover, experimental studies were performed to illustrate the reaction mechanism.
Recent Advances in Imaging Agents Anchored with pH (Low) Insertion Peptides for Cancer Theranostics
Authors: Liu Yu-Cheng , Wang Zhi-Xian , Pan Jing-Yi , Wang Ling-Qi , Dai Xin-Yi , Wu Ke-Fei , Ye Xue-Wei , Xu Xiao-Ling
Published: February 2023

The acidic extracellular microenvironment has become an effective target for diagnosing and treating tumors. A pH (low) insertion peptide (pHLIP) is a kind of peptide that can spontaneously fold into a transmembrane helix in an acidic microenvironment, and then insert into and cross the cell membrane for material transfer. The characteristics of the acidic tumor microenvironment provide a new method for pH-targeted molecular imaging and tumor-targeted therapy. As research has increased, the role of pHLIP as an imaging agent carrier in the field of tumor theranostics has become increasingly prominent. In this paper, we describe the current applications of pHLIP-anchored imaging agents for tumor diagnosis and treatment in terms of different molecular imaging methods, including magnetic resonance T1 imaging, magnetic resonance T2 imaging, SPECT/PET, fluorescence imaging, and photoacoustic imaging. Additionally, we discuss relevant challenges and future development prospects.
Discovery of Flavone Derivatives Containing Carboxamide Fragments as Novel Antiviral Agents
Authors: Zhao Bobo , Wang Jiali , Wang Lu , Wang Ziwen , Lu Aidang
Published: February 2023

Plant virus diseases seriously affect the yield and quality of agricultural products, and their prevention and control are difficult. It is urgent to develop new and efficient antiviral agents. In this work, a series of flavone derivatives containing carboxamide fragments were designed, synthesized, and systematically evaluated for their antiviral activities against tobacco mosaic virus (TMV) on the basis of a structural–diversity–derivation strategy. All the target compounds were characterized by 1H-NMR, 13C-NMR, and HRMS techniques. Most of these derivatives displayed excellent in vivo antiviral activities against TMV, especially 4m (inactivation inhibitory effect, 58%; curative inhibitory effect, 57%; and protection inhibitory effect, 59%), which displayed similar activity to ningnanmycin (inactivation inhibitory effect, 61%; curative inhibitory effect, 57%; and protection inhibitory effect, 58%) at 500 μg mL−1; thus, it emerged as a new lead compound for antiviral research against TMV. Antiviral mechanism research by molecular docking demonstrated that compounds 4m, 5a, and 6b could interact with TMV CP and disturb virus assembly.
The 2Ih and OXOG Proximity Consequences on Charge Transfer through ds-DNA: Theoretical Studies of Clustered DNA Damage
Authors: Karwowski Boleslaw T.
Published: February 2023

Genetic information is continuously exposed to harmful factors, both intra- and extracellular. Their activity can lead to the formation of different types of DNA damage. Clustered lesions (CDL) are problematic for DNA repair systems. In this study, the short ds-oligos with a CDL containing (R) or (S) 2Ih and OXOG in their structure were chosen as the most frequent in vitro lesions. In the condensed phase, the spatial structure was optimized at the M062x/D95**:M026x/sto-3G level of theory, while the electronic properties were optimized at the M062x/6-31++G** level. The influence of equilibrated and non-equilibrated solvent-solute interactions was then discussed. It was found that the presence of (R)2Ih in the ds-oligo structure causes a greater increase in structure sensitivity towards charge adoption than (S)2Ih, while OXOG shows high stability. Moreover, the analysis of charge and spin distribution reveals the different effects of 2Ih diastereomers. Additionally, the adiabatic ionization potential was found as follows for (R)-2Ih and (S)-2Ih in eV: 7.02 and 6.94. This was in good agreement with the AIP of the investigated ds-oligos. It was found that the presence of (R)-2Ih has a negative influence on excess electron migration through ds-DNA. Finally, according to the Marcus theory, the charge transfer constant was calculated. The results presented in the article show that both diastereomers of 5-carboxamido-5-formamido-2-iminohydantoin should play a significant role in the CDL recognition process via electron transfer. Moreover, it should be pointed out that even though the cellular level of (R and S)-2Ih has been obscured, their mutagenic potential should be at the same level as other similar guanine lesions found in different cancer cells.
Green Chemometric Determination of Cefotaxime Sodium in the Presence of Its Degradation Impurities Using Different Multivariate Data Processing Tools; GAPI and AGREE Greenness Evaluation
Authors: Sharaf Yasmine Ahmed , Ibrahim Adel Ehab , El Deeb Sami , Sayed Rania Adel
Published: February 2023

Four eco-friendly, cost-effective, and fast stability-indicating UV-VIS spectrophotometric methods were validated for cefotaxime sodium (CFX) determination either in the presence of its acidic or alkaline degradation products. The applied methods used multivariate chemometry, namely, classical least square (CLS), principal component regression (PCR), partial least square (PLS), and genetic algorithm-partial least square (GA-PLS), to resolve the analytes’ spectral overlap. The spectral zone for the studied mixtures was within the range from 220 to 320 nm at a 1 nm interval. The selected region showed severe overlap in the UV spectra of cefotaxime sodium and its acidic or alkaline degradation products. Seventeen mixtures were used for the models’ construction, and eight were used as an external validation set. For the PLS and GA-PLS models, a number of latent factors were determined as a pre-step before the modelsʹ construction and found to be three for the (CFX/acidic degradants) mixture and two for the (CFX/alkaline degradants) mixture. For GA-PLS, spectral points were minimized to around 45% of the PLS models. The root mean square errors of prediction were found to be (0.19, 0.29, 0.47, and 0.20) for the (CFX/acidic degradants) mixture and (0.21, 0.21, 0.21, and 0.22) for the (CFX/alkaline degradants) mixture for CLS, PCR, PLS, and GA-PLS, respectively, indicating the excellent accuracy and precision of the developed models. The linear concentration range was studied within 12–20 μg mL–1 for CFX in both mixtures. The validity of the developed models was also judged using other different calculated tools such as root mean square error of cross validation, percentage recoveries, standard deviations, and correlation coefficients, which indicated excellent results. The developed methods were also applied to the determination of cefotaxime sodium in marketed vials, with satisfactory results. The results were statistically compared to the reported method, revealing no significant differences. Furthermore, the greenness profiles of the proposed methods were assessed using the GAPI and AGREE metrics.
Study on the Interaction Mechanism of Methoxy Polyethylene Glycol Maleimide with Sweet Potato β-Amylase
Authors: Liang Xinhong , Kong Yaxin , Sun Huadi , Zhao Ruixiang , Jiao Lingxia , Zhang Wanli , Liu Bing
Published: February 2023

In this study, sweet potato β-amylase (SPA) was modified by methoxy polyethylene glycol maleimide (molecular weight 5000, Mal-mPEG5000) to obtain the Mal-mPEG5000-SPA modified β-amylase and the interaction mechanism between SPA and Mal-mPEG5000 was investigated. the changes in the functional groups of different amide bands and modifications in the secondary structure of enzyme protein were analyzed using infrared spectroscopy and circular dichroism spectroscopy. The addition of Mal-mPEG5000 transformed the random curl in the SPA secondary structure into a helix structure, forming a folded structure. The Mal-mPEG5000 improved the thermal stability of SPA and protected the structure of the protein from breaking by the surrounding. The thermodynamic analysis further implied that the intermolecular forces between SPA and Mal-mPEG5000 were hydrophobic interactions and hydrogen bonds due to the positive values of ΔHθ and ΔSθ. Furthermore, the calorie titration data showed that the binding stoichiometry for the complexation of Mal-mPEG5000 to SPA was 1.26, and the binding constant was 1.256 × 107 mol/L. The binding reaction resulted from negative enthalpy, indicating that the interaction of SPA and Mal-mPEG5000 was induced by the van der Waals force and hydrogen bonding. The UV results showed the formation of non-luminescent material during the interaction, the Fluorescence results confirmed that the mechanism between SPA and Mal-mPEG5000 was static quenching. According to the fluorescence quenching measurement, the binding constant (KA) values were 4.65 × 104 L·mol−1 (298K), 5.56 × 104 L·mol−1 (308K), and 6.91 × 104 L·mol−1 (318K), respectively.
Hybrid Wetting Surface with Plasmonic Alloy Nanocomposites for Sensitive SERS Detection
Authors: Wang Shanjiang , Su Dan , Zhou Huanli , Jiang Xiaohan , Zhang Xiaoyang , Zhang Tong
Published: February 2023

In this paper, a hybrid wetting surface (HWS) with Au/Ag alloy nanocomposites was proposed for rapid, cost-effective, stable and sensitive SERS application. This surface was fabricated in a large area by facile electrospinning, plasma etching and photomask-assisted sputtering processes. The high-density ‘hot spots’ and rough surface from plasmonic alloy nanocomposites promoted the significant enhancement of the electromagnetic field. Meanwhile, the condensation effects induced by HWS further improved the density of target analytes at the SERS active area. Thus, the SERS signals increased ~4 orders of magnitude compared to the normal SERS substrate. In addition, the reproducibility, uniformity, as well as thermal performance of HWS were also examined by comparative experiments, indicating their high reliability, portability and practicability for on-site tests. The efficient results suggested that this smart surface had great potential to evolve as a platform for advanced sensor-based applications.
Potential of siRNA-Bearing Subtilosomes in the Treatment of Diethylnitrosamine-Induced Hepatocellular Carcinoma
Authors: Jamal Fauzia , Ahmed Ghufran , Farazuddin Mohammad , Altaf Ishrat , Farheen Saba , Zia Qamar , Azhar Asim , Ahmad Hira , Khan Aijaz Ahmed , Somavarapu Satyanarayana , Agrawal Anshu , Owais Mohammad
Published: February 2023

Therapeutics, based on small interfering RNA (siRNA), have demonstrated tremendous potential for treating cancer. However, issues such as non-specific targeting, premature degradation, and the intrinsic toxicity of the siRNA, have to be solved before they are ready for use in translational medicines. To address these challenges, nanotechnology-based tools might help to shield siRNA and ensure its specific delivery to the target site. Besides playing a crucial role in prostaglandin synthesis, the cyclo-oxygenase-2 (COX-2) enzyme has been reported to mediate carcinogenesis in various types of cancer, including hepatocellular carcinoma (HCC). We encapsulated COX-2-specific siRNA in Bacillus subtilis membrane lipid-based liposomes (subtilosomes) and evaluated their potential in the treatment of diethylnitrosamine (DEN)-induced hepatocellular carcinoma. Our findings suggested that the subtilosome-based formulation was stable, releasing COX-2 siRNA in a sustained manner, and has the potential to abruptly release encapsulated material at acidic pH. The fusogenic property of subtilosomes was revealed by FRET, fluorescence dequenching, content-mixing assay, etc. The subtilosome-based siRNA formulation was successful in inhibiting TNF-α expression in the experimental animals. The apoptosis study indicated that the subtilosomized siRNA inhibits DEN-induced carcinogenesis more effectively than free siRNA. The as-developed formulation also suppressed COX-2 expression, which in turn up-regulated the expression of wild-type p53 and Bax on one hand and down-regulated Bcl-2 expression on the other. The survival data established the increased efficacy of subtilosome-encapsulated COX-2 siRNA against hepatocellular carcinoma.
Two New 4-Hydroxy-2-pyridone Alkaloids with Antimicrobial and Cytotoxic Activities from Arthrinium sp. GZWMJZ-606 Endophytic with Houttuynia cordata Thunb
Authors: Yin Ying , Wang Dongyang , Wu Dan , He Wenwen , Zuo Mingxing , Zhu Weiming , Xu Yanchao , Wang Liping
Published: February 2023

Two new 4-hydroxy-2-pyridone alkaloids furanpydone A and B (1 and 2), along with two known compounds N-hydroxyapiosporamide (3) and apiosporamide (4) were isolated from the endophytic fungus Arthrinium sp. GZWMJZ-606 in Houttuynia cordata Thunb. Furanpydone A and B had unusual 5-(7-oxabicyclo[2.2.1]heptane)-4-hydroxy-2-pyridone skeleton. Their structures including absolute configurations were determined on the basis of spectroscopic analysis, as well as the X-ray diffraction experiment. Compound 1 showed inhibitory activity against ten cancer cell lines (MKN-45, HCT116, K562, A549, DU145, SF126, A-375, 786O, 5637, and PATU8988T) with IC50 values from 4.35 to 9.72 µM. Compounds 1, 3 and 4 showed moderate inhibitory effects against four Gram-positive strains (Staphylococcus aureus, methicillin-resistant S. aureus, Bacillus Subtilis, Clostridium perfringens) and one Gram-negative strain (Ralstonia solanacarum) with MIC values from 1.56 to 25 µM. However, compounds 1–4 showed no obvious inhibitory activity against two Gram-negative bacteria (Escherichia coli and Pseudomonas aeruginosa) and two pathogenic fungi (Candida albicans and Candida glabrata) at 50 µM. These results show that compounds 1–4 are expected to be developed as lead compounds for antibacterial or anti-tumor drugs.
GC/MS Profiling of the Essential Oil and Lipophilic Extract of Moricandia sinaica Boiss. and Evaluation of Their Cytotoxic and Antioxidant Activities
Authors: Aly Shaza H. , Kandil Nariman H. , Hemdan Roqaya M. , Kotb Sara S. , Zaki Sara S. , Abdelaziz Omnia M. , AbdelRazek Mohamed M. M. , Almahli Hadia , El Hassab Mahmoud A. , Al-Rashood Sara T. , Binjubair Faizah A. , Eldehna Wagdy M.
Published: February 2023

The genus Moricandia (Brassicaceae) comprises about eight species that were used in traditional medicine. Moricandia sinaica is used to alleviate certain disorders such as syphilis and exhibits analgesic, anti-inflammatory, antipyretic, antioxidant, and antigenotoxic properties. Throughout this study, we aimed to figure out the chemical composition of lipophilic extract and essential oil obtained from M. sinaica aerial parts using GC/MS analysis, as well as their cytotoxic and antioxidant activities correlated with the major detected compounds’ molecular docking. The results revealed that both the lipophilic extract and the oil were found to be rich in aliphatic hydrocarbons, accounting for 72.00% and 79.85%, respectively. Furthermore, the lipophilic extract’s major constituents are octacosanol, γ-sitosterol, α-amyrin, β-amyrin acetate, and α-tocopherol. Contrarily, monoterpenes and sesquiterpenes accounted for the majority of the essential oil. The essential oil and the lipophilic extract of M. sinaica showed cytotoxic properties towards human liver cancer cells (HepG2) with IC50 values of 126.65 and 220.21 µg/mL, respectively. The lipophilic extract revealed antioxidant activity in the DPPH assay with an IC50 value of 2679 ± 128.13 µg/mL and in the FRAP assay, moderate antioxidant potential was expressed as 44.30 ± 3.73 µM Trolox equivalent/mg sample. The molecular docking studies revealed that ꞵ-amyrin acetate, α -tocopherol, γ-sitosterol, and n-pentacosaneachieved the best docking scores for NADPH oxidase, phosphoinositide-3 kinase, and protein kinase B. Consequently, M. sinaica essential oil and lipophilic extract can be employed as a viable management strategy for oxidative stress conditions and the formulation of improved cytotoxic treatment regimens.
Baricitinib Attenuates Bleomycin-Induced Pulmonary Fibrosis in Mice by Inhibiting TGF-β1 Signaling Pathway
Authors: Gu Songtao , Liang Jingjing , Zhang Jianwei , Liu Zhichao , Miao Yang , Wei Yuli , Li Shimeng , Gu Jinying , Cui Yunyao , Xiao Ting , Li Xiaohe , Yang Cheng
Published: February 2023

Idiopathic pulmonary fibrosis (IPF) is a chronic progressive interstitial lung disease with unknown etiology, high mortality and limited treatment options. It is characterized by myofibroblast proliferation and extensive deposition of extracellular matrix (ECM), which will lead to fibrous proliferation and the destruction of lung structure. Transforming growth factor-β1 (TGF-β1) is widely recognized as a central pathway of pulmonary fibrosis, and the suppression of TGF-β1 or the TGF-β1-regulated signaling pathway may thus offer potential antifibrotic therapies. JAK-STAT is a downstream signaling pathway regulated by TGF-β1. JAK1/2 inhibitor baricitinib is a marketed drug for the treatment of rheumatoid arthritis, but its role in pulmonary fibrosis has not been reported. This study explored the potential effect and mechanism of baricitinib on pulmonary fibrosis in vivo and in vitro. The in vivo studies have shown that baricitinib can effectively attenuate bleomycin (BLM)-induced pulmonary fibrosis, and in vitro studies showed that baricitinib attenuates TGF-β1-induced fibroblast activation and epithelial cell injury by inhibiting TGF-β1/non-Smad and TGF-β1/JAK/STAT signaling pathways, respectively. In conclusion, baricitinib, a JAK1/2 inhibitor, impedes myofibroblast activation and epithelial injury via targeting the TGF-β1 signaling pathway and reduces BLM-induced pulmonary fibrosis in mice.
Analytical Investigations of XIX–XX Century Paints: The Study of Two Vehicles from the Museum for Communications of Frankfurt
Authors: Macchia Andrea , Schuberthan Lisa Maria , Ferro Daniela , Colasanti Irene Angela , Montorsi Stefania , Biribicchi Chiara , Barbaccia Francesca Irene , La Russa Mauro Francesco
Published: February 2023

Over the centuries, humans have developed different systems to protect surfaces from the influence of environmental factors. Protective paints are the most used ones. They have undergone considerable development over the years, especially at the turn of the 19th and 20th centuries. Indeed, between the two centuries, new binders and pigments have been introduced in the constituent materials of paints. The years in which these compounds have been introduced and spread in the paint market allow them to be defined as markers for the dating of paints and painted artifacts. The present work is focused on the study of the paints of two vehicles of the Frankfurt Museum of Communication, i.e., a carriage and a cart, that was designed for the German Postal and Telecommunications Service roughly between 1880 and 1920. The characterization of the paints was performed through in situ non-invasive techniques, i.e., portable optical microscopy and multispectral imaging, and laboratory non-destructive techniques, i.e., FT-IR ATR spectroscopy and SEM-EDS. The analytical investigation and the comparison with the data reported in the literature allowed us to determine the historicity of the paints, which are all dated before the 1950s.
Binderless Faujasite Beads with Hierarchical Porosity for Selective CO2 Adsorption for Biogas Upgrading
Authors: Boer Dina G. , Asgar Pour Zahra , Langerak Jort , Bakker Benny , Pescarmona Paolo P.
Published: February 2023

Biomethane can be isolated from biogas through selective CO2 adsorption. Faujasite-type zeolites are promising adsorbents for CO2 separation due to their high CO2 adsorption capacity. While commonly inert binder materials are used to shape zeolite powders into the desired macroscopic format for application in an adsorption column, here we report the synthesis of Faujasite beads without the use of a binder and their application as CO2-adsorbents. Three types of binderless Faujasite beads (d = 0.4–0.8 mm) were synthesized using an anion-exchange resin hard template. All the prepared beads consisted mostly of small Faujasite crystals, as demonstrated by characterization with XRD and SEM, which are interconnected through a network of meso- and macropores (10–100 nm), yielding a hierarchically porous structure, as shown by N2 physisorption and SEM. The zeolitic beads showed high CO2 adsorption capacity (up to 4.3 mmol g−1 at 1 bar and 3.7 mmol g−1 at 0.4 bar) and CO2/CH4 selectivity (up to 19 at the partial pressures mimicking biogas, i.e., 0.4 bar CO2 and 0.6 bar CH4). Additionally, the synthesized beads have a stronger interaction with CO2 than the commercial zeolite powder (enthalpy of adsorption −45 kJ mol−1 compared to −37 kJ mol−1). Therefore, they are also suitable for CO2 adsorption from gas streams in which the CO2 concentration is relatively low, such as flue gas.
Chemical and Biological Studies of Endophytes Isolated from Marchantia polymorpha
Authors: Stelmasiewicz Mateusz , Świątek Łukasz , Ludwiczuk Agnieszka
Published: February 2023

Natural bioresources, predominantly plants, have always been regarded as the richest source of drugs for diseases threatening humanity. Additionally, microorganism-originating metabolites have been extensively explored as weapons against bacterial, fungal, and viral infections. However, the biological potential of metabolites produced by plant endophytes still remains understudied, despite significant efforts reflected in recently published papers. Thus, our goal was to evaluate the metabolites produced by endophytes isolated from Marchantia polymorpha and to study their biological properties, namely anticancer and antiviral potential. The cytotoxicity and anticancer potential were assessed using the microculture tetrazolium technique (MTT) against non-cancerous VERO cells and cancer cells—namely the HeLa, RKO, and FaDu cell lines. The antiviral potential was tested against the human herpesvirus type-1 replicating in VERO cells by observing the influence of the extract on the virus-infected cells and measuring the viral infectious titer and viral load. The most characteristic metabolites identified in the ethyl acetate extract and fractions obtained by use of centrifugal partition chromatography (CPC) were volatile cyclic dipeptides, cyclo(l-phenylalanyl-l-prolyl), cyclo(l-leucyl-l-prolyl), and their stereoisomers. In addition to the diketopiperazine derivatives, this liverwort endophyte also produced arylethylamides and fatty acids amides. The presence of N-phenethylacetamide and oleic acid amide was confirmed. The endophyte extract and isolated fractions showed a potential selective anticancer influence on all tested cancer cell lines. Moreover, the extract and the first separated fraction noticeably diminished the formation of the HHV-1-induced cytopathic effect and reduced the virus infectious titer by 0.61–1.16 log and the viral load by 0.93–1.03 log. Endophytic organisms produced metabolites with potential anticancer and antiviral activity; thus, future studies should aim to isolate pure compounds and evaluate their biological activities.
A Simple Radioassay to Detect Nanoscale Membrane Disruption
Authors: Nanajkar Neha , Mruthyunjaya Lekhana S. , Nagarajan Deepesh
Published: February 2023

Understanding the mechanisms and kinetics of membrane damage is of interest to researchers in several overlapping fields of biology. In this study, we describe the development and validation of a simple 32PO43− release radioassay used to track nanometer-scale damage to the bacterial cell membrane. Nanoscale membrane damage will result in the release of small cytoplasmic molecules, such as amino acids, sugars, and osmolytes. Our radioassay tracks the release of these molecules using the release of cytoplasmic 32PO43− as a proxy. Our assay can both detect 32PO43− release and track release kinetics in the order of minutes. We demonstrate the use of our radioassay using A. baumannii treated with colistin and Ω76: two agents known to cause membrane damage. Our assay tracks greater membrane damage in A. baumannii treated with both these agents, compared to an untreated control. Our assay fills a niche that is not covered by traditional 51Cr release radioassays and fluorescent staining techniques. Furthermore, our assay can potentially be used to track membrane damage in other membrane systems such as lipid vesicles, animal cells, and organelles.
Hydrogels from a Self-Assembling Tripeptide and Carbon Nanotubes (CNTs): Comparison between Single-Walled and Double-Walled CNTs
Authors: Rozhin Petr , Kralj Slavko , Soula Brigitte , Marchesan Silvia , Flahaut Emmanuel
Published: February 2023

Supramolecular hydrogels obtained from the self-organization of simple peptides, such as tripeptides, are attractive soft materials. Their viscoelastic properties can be enhanced through the inclusion of carbon nanomaterials (CNMs), although their presence can also hinder self-assembly, thus requiring investigation of the compatibility of CNMs with peptide supramolecular organization. In this work, we compared single-walled carbon nanotubes (SWCNTs) and double-walled carbon nanotubes (DWCNTs) as nanostructured additives for a tripeptide hydrogel, revealing superior performance by the latter. Several spectroscopic techniques, as well as thermogravimetric analyses, microscopy, and rheology data, provide details to elucidate the structure and behavior of nanocomposite hydrogels of this kind.
A Review on Montmorillonite-Based Nanoantimicrobials: State of the Art
Authors: Hossain Syed Imdadul , Kukushkina Ekaterina A. , Izzi Margherita , Sportelli Maria Chiara , Picca Rosaria Anna , Ditaranto Nicoletta , Cioffi Nicola
Published: February 2023

One of the crucial challenges of our time is to effectively use metal and metal oxide nanoparticles (NPs) as an alternative way to combat drug-resistant infections. Metal and metal oxide NPs such as Ag, Ag2O, Cu, Cu2O, CuO, and ZnO have found their way against antimicrobial resistance. However, they also suffer from several limitations ranging from toxicity issues to resistance mechanisms by complex structures of bacterial communities, so-called biofilms. In this regard, scientists are urgently looking for convenient approaches to develop heterostructure synergistic nanocomposites which could overcome toxicity issues, enhance antimicrobial activity, improve thermal and mechanical stability, and increase shelf life. These nanocomposites provide a controlled release of bioactive substances into the surrounding medium, are cost effective, reproducible, and scalable for real life applications such as food additives, nanoantimicrobial coating in food technology, food preservation, optical limiters, the bio medical field, and wastewater treatment application. Naturally abundant and non-toxic Montmorillonite (MMT) is a novel support to accommodate NPs, due to its negative surface charge and control release of NPs and ions. At the time of this review, around 250 articles have been published focusing on the incorporation of Ag-, Cu-, and ZnO-based NPs into MMT support and thus furthering their introduction into polymer matrix composites dominantly used for antimicrobial application. Therefore, it is highly relevant to report a comprehensive review of Ag-, Cu-, and ZnO-modified MMT. This review provides a comprehensive overview of MMT-based nanoantimicrobials, particularly dealing with preparation methods, materials characterization, and mechanisms of action, antimicrobial activity on different bacterial strains, real life applications, and environmental and toxicity issues.
Optical Properties of Concentric Nanorings of Quantum Emitters
Authors: Scheil Verena , Holzinger Raphael , Moreno-Cardoner Maria , Ritsch Helmut
Published: February 2023

A ring of sub-wavelength spaced dipole-coupled quantum emitters features extraordinary optical properties when compared to a one-dimensional chain or a random collection of emitters. One finds the emergence of extremely subradiant collective eigenmodes similar to an optical resonator, which features strong 3D sub-wavelength field confinement near the ring. Motivated by structures commonly appearing in natural light-harvesting complexes (LHCs), we extend these studies to stacked multi-ring geometries. We predict that using double rings allows us to engineer significantly darker and better confined collective excitations over a broader energy band compared to the single-ring case. These enhance weak field absorption and low-loss excitation energy transport. For the specific geometry of the three rings appearing in the natural LH2 light-harvesting antenna, we show that the coupling between the lower double-ring structure and the higher energy blue-shifted single ring is very close to a critical value for the actual size of the molecule. This creates collective excitations with contributions from all three rings, which is a vital ingredient for efficient and fast coherent inter-ring transport. This geometry thus should also prove useful for the design of sub-wavelength weak field antennae.