bluuebunny/crossref_metadata_2025 huggingface dataset:
The use of radiomics and machine learning for the differentiation of chondrosarcoma from enchondroma
Authors: Erdem Fatih , Tamsel İpek , Demirpolat Gülen
Published: April 2023

Purpose

To construct and compare machine learning models for differentiating chondrosarcoma from enchondroma using radiomic features from T1 and fat suppressed Proton density (PD) magnetic resonance imaging (MRI).

Methods

Eighty‐eight patients (57 with enchondroma, 31 with chondrosarcoma) were retrospectively included. Histogram matching and N4ITK MRI bias correction filters were applied. An experienced musculoskeletal radiologist and a senior resident in radiology performed manual segmentation. Voxel sizes were resampled. Laplacian of Gaussian filter and wavelet‐based features were used. One thousand eight hundred eighty‐eight features were obtained for each patient, with 944 from T1 and 944 from PD images. Sixty‐four unstable features were removed. Seven machine learning models were used for classification.

Results

Classification with all features showed neural network was the best model for both readers' datasets with area under the curve (AUC), classification accuracy (CA), and F1 score of 0.979, 0.984; 0.920, 0.932; and 0.889, 0.903, respectively. Four features, including one common to both readers, were selected using fast correlation based filter. The best performing models with selected features were gradient boosting for Fatih Erdem's dataset and neural network for Gülen Demirpolat's dataset with AUC, CA, and F1 score of 0.990, 0.979; 0.943, 0.955; 0.921, 0.933, respectively. Neural Network was the second‐best model for FE's dataset based on AUC (0.984).

Conclusion

Using pathology as a gold standard, this study defined and compared seven well‐performing models to distinguish enchondromas from chondrosarcomas and provided radiomic feature stability and reproducibility among the readers.
Characterization of the interaction between allicin and soy protein isolate and functional properties of the adducts
Authors: Li Yunliang , Jia Shifang , Zhang Yubin , Huang Liurong , He Ronghai , Ma Haile
Published: April 2023

Background

Soybean meal, a by‐product of the soybean oil production industry, has a high protein content but the compact globular structure of the protein from soybean meal limits its wide application in food processing. Allicin has been found to have numerous functional properties. In this study, allicin was interacted with soy protein isolate (SPI). The functional properties of the adducts were investigated.

Results

Binding with allicin significantly quenched the fluorescence intensity of SPI. Static quenching was the main quenching mechanism. The stability of adducts decreased with increasing temperature. The greatest extent of binding between allicin and sulfhydryl groups (SH) of SPI was obtained at an allicin/SH molar ratio of 1:2. The amino groups of SPI did not bind with allicin covalently. Soy protein isolate was modified by allicin through covalent and non‐covalent interactions. Compared with SPI, the emulsifying activity index and foaming capacity of adducts with a ratio of 3:1 were improved by 39.91% and 64.29%, respectively. Soy protein isolate‐allicin adducts also exhibited obvious antibacterial effects. The minimum inhibitory concentrations (MICs) of SPI‐allicin adducts on Escherichia coli and Staphylococcus aureus were 200 and 160 μg mL−1, respectively.

Conclusion

The interaction of allicin with SPI is beneficial for the functional properties of SPI. These adducts can be used in different food formulations as emulsifiers, foamers, and transport carriers. © 2023 Society of Chemical Industry.
Suitable stocking density of fish in paddy field contributes positively to 2‐acetyl‐1‐pyrroline synthesis in grain and improves rice quality
Authors: Wang Qi , Li Mei‐juan , Zhang Jia‐en , Liu Zi‐qiang , Yang Kai , Li Hong‐ru , Luo Ming‐zhu
Published: April 2023

BACKGROUND

Fragrant rice is increasingly popular with the public owing to its fresh aroma, and 2‐acetyl‐1‐pyrroline (2‐AP) is the main characteristic component of the aroma in fragrant rice. Rice–fish co‐culture is an environmentally friendly practice in sustainable agriculture. However, the effect of rice–fish co‐culture on 2‐AP in grains has received little study. A conventional fragrant rice (Meixiangzhan 2) was used, and a related field experiment during three rice growing seasons was conducted to investigate the effects of rice–fish co‐culture on 2‐AP, as well as the rice quality, yield, plant nutrients, and precursors and enzyme activities of 2‐AP biosynthesis in leaves. This study involved three fish stocking density treatments (i.e. 9000 (D1), 15 000 (D2), and 21 000 (D3) fish fries per hectare) and rice monocropping.

RESULTS

Rice–fish co‐culture increased the 2‐AP content in grains by 2.5–49.4% over that of the monocropping, with significant increases in the early and late rice seasons of 2020. Rice–fish co‐culture treatments significantly promoted seed‐setting rates by 3.39–7.65%, and improved leaf nutrients and rice quality. Notably, the D2 treatment significantly increased leaf total nitrogen (TN), total phosphorus (TP), and total potassium (TK) contents and the head rice rate at maturity stage, while significantly decreased chalkiness degree. There was no significant difference in rice yield.

CONCLUSION

Rice–fish co‐culture had positive effects on 2‐AP synthesis, rice quality, seed‐setting rates, and plant nutrient contents. The better stocking density of field fish for rice–fish co‐culture in this study was 15 000 fish ha−1. © 2023 Society of Chemical Industry.
Some effective solutions for Prandtl's type integro‐differential equation
Authors: Shavlakadze Nugzar
Published: April 2023

Prandtl's type integro‐differential equations with different coefficients are investigated. Using the methods of the theory of analytic functions and integral transformations, the singular integro‐differential equation is reduced to boundary value problems of the theory of analytic functions. Effective solutions of this equation and the corresponding asymptotic estimates are obtained.
Numerical modeling of the ion‐acoustic solitary waves arising in nonlinear dispersive system
Authors: Nikan Omid , Yang Yin , Avazzadeh Zakieh
Published: April 2023

This paper proposes a numerical scheme for the (2 + 1)‐dimensional nonlinear Zakharov–Kuznetsov–Benjamin–Bona–Mahony equation (ZK‐BBME). The ZK‐BBME represents a long‐wave model with large wavelength that explains the water wave phenomena in nonlinear dispersive system. The solution of the ZK‐BBME is discretized by using hybridization of the finite difference and localized radial basis function based on partition of unity method. The association of this hybridization leads to a meshless method and it does not requires any linearization. In the initial step, the PDE is converted into a nonlinear ODE system by making use of radial kernels. In the next step, the obtained nonlinear ODE system is solved based on an ODE solver of high order. The global collocation technique imposes a large computational cost because a dense algebraic system must be calculated. This proposed strategy is based on decomposing the initial domain into a number of sub‐domains using kernel approximation on each sub‐domain. Three numerical examples are illustrated to clarify the efficiency and accuracy of the proposed strategy.
Preparation and Evaluation of Polyacrylate Microgels and Their Adjuvant Activities Using Ovalbumin as a Model Antigen
Authors: Li Chengyu , Bi Yutong , Zhou Mengmeng , Bai Lu , Chen Xiaoqi , Xiao Jijun , Zhang Fen , Zhou Haijun , Li Yantao
Published: April 2023

As vaccine adjuvants, polyacrylate materials can induce a specific immune response in the body and have been widely studied in recent years due to their advantages, such as their safety, effectiveness, and low required dosage. In this study, a series of polyacrylates with hydrophobic physical crosslinking and chemical crosslinking were prepared using precipitation polymerization, and their structures were characterized by nuclear magnetic resonance spectroscopy and Fourier‐transform infrared spectroscopy. The optimal reaction conditions were determined according to the effect of reaction time, azodiisobutyronitrile, Span 60, allyl pentaerythritol, and octadecyl methacrylate (OMA) contents on the viscosity of the polyacrylate microgel, combined with the effects of allyl pentaerythritol and OMA contents on the subcutaneous immune safety of the polyacrylate microgel in BALB/c mice. The polyacrylate microgels with different OMA contents showed good biological safety. In addition, in vivo immunity experiments were carried out in mice to analyze the adjuvant properties of ovalbumin as a model antigen. Based on the titer results of the IgG1 and IgG2a antibodies, with 1 wt % OMA content, the polyacrylate microgel vaccine could optimally induce the body to produce an immune response type dominated by Th2‐type humoral immune response and supplemented by Th1‐type cellular immune response.
Optimising urinary catecholamine metabolite diagnostics for neuroblastoma
Authors: Matser Yvette A. H. , Verly Iedan R. N. , van der Ham Maria , de Sain‐van der Velden Monique G. M. , Verhoeven‐Duif Nanda M. , Ash Shifra , Cangemi Giuliana , Barco Sebastiano , Popovic Maja Beck , van Kuilenburg André B. P. , Tytgat Godelieve A. M. ,   SIOPEN Catecholamine Working Group
Published: April 2023

Introduction

The analysis of urinary catecholamine metabolites is a cornerstone of neuroblastoma diagnostics. Currently, there is no consensus regarding the sampling method, and variable combinations of catecholamine metabolites are being used. We investigated if spot urine samples can be reliably used for analysis of a panel of catecholamine metabolites for the diagnosis of neuroblastoma.

Methods

Twenty‐four‐hour urine or spot urine samples were collected from patients with and without neuroblastoma at diagnosis. Homovanillic acid (HVA), vanillylmandelic acid (VMA), dopamine, 3‐methoxytyramine, norepinephrine, normetanephrine, epinephrine and metanephrine were measured by high‐performance liquid chromatography coupled with fluorescence detection (HPLC‐FD) and/or ultra‐performance liquid chromatography coupled with electrospray tandem mass spectrometry (UPLC‐MS/MS).

Results

Catecholamine metabolite levels were measured in urine samples of 400 neuroblastoma patients (24‐hour urine, n = 234; spot urine, n = 166) and 571 controls (all spot urine). Excretion levels of catecholamine metabolites and the diagnostic sensitivity for each metabolite were similar in 24‐hour urine and spot urine samples (p > .08 and >.27 for all metabolites). The area under the receiver‐operating‐characteristic curve (AUC) of the panel containing all eight catecholamine metabolites was significantly higher compared to that of only HVA and VMA (AUC = 0.952 vs. 0.920, p = .02). No differences were observed in metabolite levels between the two analysis methods.

Conclusion

Catecholamine metabolites in spot urine and 24‐hour urine resulted in similar diagnostic sensitivities. The Catecholamine Working Group recommends the implementation of spot urine as standard of care. The panel of eight catecholamine metabolites has superior diagnostic accuracy over VMA and HVA.
Prolonged diabetic ketoacidosis due to SGLT2 inhibitor use and low‐carbohydrate diet
Authors: Mung Sai Man , Fonseca Ines , Azmi Shazli , Balmuri Laxmi Manohar Rao
Published: April 2023

A 59‐year‐old gentleman was admitted with diabetic ketoacidosis (DKA). His medication history included a sodium‐glucose co‐transporter 2 (SGLT2) inhibitor for the past six years. Relevant history includes undertaking a low‐carbohydrate diet for four months.

In hospital he required a fixed rate insulin infusion for 25 hours and variable rate insulin infusion for a total of 32 hours to manage his ketonaemia. He received concomitant dextrose infusion and oral nutritional supplements throughout the course of his admission to replenish the likely depleted glycogen stores in his liver as a result of his diet.

The case highlights the importance of identifying DKA early and treating the underlying cause. It also highlights the potential increasing prevalence of ketoacidosis which may occur as more patients are prescribed SGLT2 inhibitors and adhere to carbohydrate‐restricted diets. Copyright © 2023 John Wiley & Sons.
Diabetes Professional Care conference 2022: key updates
Authors: Ogden Joy
Published: April 2023

Health care professionals working in diabetes flocked to the Diabetes Professional Care conference, held over two days in London's Olympia venue, in November 2022.

The programme covered a wide range of topics, reflecting the latest best practice and knowledge in diabetes care, providing an opportunity to access high‐quality and practical information to share with their colleagues. Joy Ogden reports on some of the highlights of the conference.
The future of optical measurement technology
Authors: Castelo‐Porta Antonio
Published: April 2023

Optical metrology is one of the key technologies in today's manufacturing industry. It can be generally defined as the science of measuring with light, and it is widely used to evaluate the physical properties of products (or some of their parts or components) and to monitor large infrastructures and facilities. In this article we will review some of the current technologies for optical measurement in different manufacturing industries, the new developments and the trends related to the continuous demand for high‐ precision and high‐efficiency solutions.
High‐performance perovskite/silicon heterojunction solar cells enabled by industrially compatible postannealing
Authors: Wang Guangyi , Yue Zongyi , Huang Zengguang , Liu Wenzhu , Tong Rui , Yin Haipeng , Yang Lifei , Yu Fucheng , Zhang Yuanyuan , Sun Zongyang , Zhong Sihua
Published: April 2023

In recent years, developing dopant‐free carrier‐selective contacts, instead of heavily doped Si layer (either externally or internally), for crystalline silicon (c‐Si) solar cells have attracted considerable interests with the aim to reduce parasitic light absorption and fabrication cost. However, the stability still remains a big challenge for dopant‐free contacts, especially when thermal treatment is involved, which limits their industrial adoption. In this study, a perovskite material ZnTiO3 combining with an ultrathin (~1 nm) SiO2 film and Al layer is used as an electron‐selective contact, forming an isotype heterojunction with n‐type c‐Si. The perovskite/c‐Si heterojunction solar cells exhibit a performance‐enhanced effect by postmetallization annealing when the annealing temperature is 200–350°C. Thanks to the postannealing treatment, an impressive efficiency of 22.0% has been demonstrated, which is 3.5% in absolute value higher than that of the as‐fabricated solar cell. A detailed material and device characterization reveal that postannealing leads to the diffusion of Al into ZnTiO3 film, thus doping the film and reducing its work function. Besides, the coverage of SiO2 is also improved. Both these two factors contribute to the enhanced passivation effect and electron selectivity of the ZnTiO3‐based contact and hence improve the cell performance.
High strength, recyclable and shape memory polyhydroxyurethanes with intrinsic fluorescent properties
Authors: Ou Yujing , Zhang Ziming , Tang Zhangzhang , Yang Zenghui , Zhang Yaoming , Tao Liming , Wang Tingmei , Wang Qihua , Chen Shoubing
Published: April 2023

Polyhydroxyurethanes (PHUs), which are synthesized through the aminolysis of cyclic carbonates, avoid the use of toxic isocyanates compared with traditional polyurethanes (PUs) and have aroused great interest. The large number of hydroxyl groups in the network endows PHUs with unique features, such as recyclable properties and fluorescent properties. To establish the high performance and multifunctionality of PHUs, we designed a molecular structure to fabricate PHUs with mechanical robustness, shape memory properties, fluorescent properties, and recyclable properties. The yielded PHU crosslinked by the quaternary thiol and weak but dense hydrogen bonds (H‐bonds) shows unprecedented high mechanical properties with a tensile Young's modulus of 3.13 GPa, comparable to that of polyimide, a tensile strength of 59.2 MPa at room temperature and an excellent toughness of 27.9 MJ/m3 at 50°C, and good damping properties (tanδ ≥ 0.3, temperature range of 35.2°C). Interestingly, fluorescence caused by the aggregation of carbamate within PHUs allows it to be applied for damage self‐reporting to visualize tiny cracks or magnify fractures. Furthermore, both the thermosetting PHUs and recycled thermosetting PHUs presented excellent shape memory performance. This study provides certain inspiration for the design and development of highly rigid multifunctional polymers.
Zigzag Edge States in Graphene in the Presence of In‐Plane Electric Field
Authors: Herasymchuk Arsen , Sharapov Sergei , Gusynin Valery
Published: April 2023

Herein, the edge states in a finite‐width graphene ribbon and a semi‐infinite geometry subject to a perpendicular magnetic field and an in‐plane electric field, applied perpendicular to a zigzag edge, are explored. To accomplish this, a combination of analytic and numerical methods within the framework of low‐energy effective theory is employed. Both the gapless and gapped Dirac fermions in graphene are considered. It is found that a surface mode localized at the zigzag edge remains dispersionless even in the presence of electric field. This is shown analytically by employing Darwin's expansion of the parabolic cylinder functions of large order and argument.
Tussilagone ameliorates high‐fat diet‐induced hepatic steatosis by enhancing energy metabolism and antioxidant activity
Authors: Sun Mingjie , Li Yu , Su Songtao , Gao Jiayi , Yu Lin , Qi Xinyi , Liang Huanjie , Li Xiangling , Qi Xinyu , Liang Yunxiao , Zhou Lei , Zhang Guo , Li Yixing
Published: April 2023

Non‐alcoholic fatty liver disease (NAFLD) is a major health problem. However, no effective treatments are currently available. Thus, there is a critical need to develop novel drugs that can prevent and treat NAFLD with few side effects. In this study, Tussilagone (TUS), a natural sesquiterpene isolated from Tussilago farfara L, was explored in vitro and in vivo for its potential to treat NAFLD. Our results showed that in vitro TUS reduced oleic acid palmitate acid‐induced triglyceride and cholesterol synthesis in HepG2cells, reduced intracellular lipid droplet accumulation, improved glucose metabolism disorders and increased energy metabolism and reduced oxidative stress levels. In vivo, TUS significantly reduced fat accumulation and improved liver injury in high‐fat diet (HFD)‐induced mice. TUS treatment significantly increased liver mitochondrial counts and antioxidant levels compared to the HFD group of mice. In addition, TUS was found to reduce the expression of genes involved in lipid synthesis sterol regulatory element binding protein‐1 (SREBP1), fatty acid synthase (FASN), and stearoy‐CoA desaturase 1 (SCD1) in vitro and in vivo. Our results suggest that TUS may be helpful in the treatment of NAFLD, suggesting that TUS is a promising compound for the treatment of NAFLD. Our findings provided novel insights into the application of TUS in regulating lipid metabolism.
Severity of functional tricuspid regurgitation is associated with mortality in patients with pulmonary hypertension in long‐term follow‐up
Authors: Yang Yunjing , Chen Huaqiao , Dong Qian , Liao Kangla , Huang Wei
Published: April 2023

Pulmonary hypertension (PH) is a hemodynamic and pathophysiologic state present in many cardiovascular, respiratory, and systemic diseases. PH is considered to have a higher risk of cardiovascular events and mortality. The most common type of functional tricuspid regurgitation (FTR) is associated with PH. The aim of this study was to evaluate the association between FTR severity and mortality in PH in western China. This is a retrospective analysis in PH patients and all patients underwent right‐heart catheterization (RHC) for hemodynamic measurements. The FTR severity was determined according to the guidelines. Uni‐ and multivariate analyses were used to identify risk factors for mortality. From 2015 to 2021, 136 patients with PH with a median age of 50 years (interquartile range [IQR]: 35–64 years). During 26‐month median follow‐up (mean 27.7 ± 15.1 months), 40 (29.2%) patients died (mean after 21.7 ± 14.1 months). In the univariate Cox regression analysis, World Health Organization functional class (WHO FC) III/IV, elevated B‐type natriuretic peptide, pulmonary vascular resistance (≥16.2 Wood units), pulmonary artery oxygen saturation, severe FTR and right ventricular diameter/left ventricular diameter (≥0.62) were significantly associated with mortality. In the multivariate Cox regression analysis, severe FTR, WHO FC III/IV, and right ventricular end‐diastolic pressure (RVEDP) were risk factors for mortality. Severe FTR at baseline was strongly associated with mortality in both precapillary and postcapillary PH patients, independent of the other risk factors as RVEDP, HO FC III/IV, optimal pulmonary arterial hypertension targeted therapy.
Approaches for the Detection of Escherichia coli in Wastewater: A Short Review
Authors: Zulu Nokwanda , Idris Azeez O. , Orimolade Benjamin O. , Nkambule Thabo T. I. , Mamba Bhekie B. , Feleni Usisipho
Published: April 2023

Escherichia coli is a harmful pathogenic bacterial species causing serious intestinal sickness in humans. This bacterium has been linked to contaminated epidemics that have led to significant mortality and morbidity across the world. E. coli, like most other waterborne infections, is tricky to discover effectively in the water supply. Therefore, there is a demand for advanced E. coli detection methods that can sensitively and rapidly detect these pathogens. This review reveals several approaches used for the detection of E. coli bacteria using conventional methods such as multiple tube fermentation and membrane filtration techniques. The emerging approaches give quite accurate and speedy identification despite the necessity for culturing; nevertheless, they lack precision and necessitate extra lab testing. Because analytical techniques such as GC‐DMS lack specificity, the invention of a sensing device that is simple to use, compact, extremely sensitive, and specific has proven essential in identifying incredibly low concentrations of harmful E. coli in drinking water.
Synthesis of Isotopic Labelled Paracetamol Benzoate‐d3 and Its Application in the Determination of Paracetamol
Authors: Demirel Rabia , Erarpat Sezin , Bodur Süleyman , Günkara Ömer Tahir , Bakırdere Sezgin , Turak Fatma
Published: April 2023

This study proposed a precise/accurate analytical method for the paracetamol (PCT) determination in human serum/urine matrices. PCT was simultaneously derivatized and preconcentrated by dispersive liquid‐liquid microextraction (DLLME). Benzoyl chloride dissolved in dichloromethane was used as derivatization agent in the extraction solvent. Quadruple isotope dilution (QID) method with three calibration mixtures (A*B‐x, x=1,2,3) and one sample mixture (AB) was performed to enhance the method accuracy and precision. In our research laboratory, paracetamol benzoate‐d3 (PCT benzoate‐d3) was synthesized and used as isotopically labelled substance (B) to conduct QID method. After the combination of QID and DLLME‐GC‐MS systems, percent recovery results for human serum/urine matrices were found to be 99.3–101.0 % and 98.8–99.9 %, respectively.
Preparation and Appraisal of High‐Modulus Resin‐Based Composites Reinforced by Silica‐Coated Multi‐Walled Carbon Nanotubes
Authors: Li Zhihua , Guo Ziteng , Yang Yu
Published: April 2023

Structural materials for satellites call for reliant stiffness while meeting the requirements of strength. Cyanate resins with superior mechanical properties and reliable dimensional stability have come under the light in the aerospace field. Herein, TDE‐86 epoxy resin was adopted to modify bisphenol E cyanate resin to prepare a high‐performance composite matrix with superior mechanical properties, low molding temperature and adequate toughness. The silica‐coated carboxylated multi‐walled carbon nanotubes (SiO2@MWCNT) was designed and synthesized by sol‐gel method for the reinforced preparation of high‐modulus cyanate/epoxy composites. The experiment results demonstrated that the mechanical properties of the resin matrix could be effectively enhanced by the introduction of SiO2@MWCNT, and the optimal overall performance was achieved with 0.9 wt% SiO2@MWCNT. Compared with unmodified resin matrix, the incorporation of SiO2@MWCNT contributes a large increase in the storage modulus and glass transition temperature. Benefit from the addition of nanomaterials, the curing temperature and viscosity of cyanate resin modified by epoxy resin were further reduced to nearly 70 °C and 40 mPa ⋅ s, which makes the composite matrix retain excellent processing properties.
A Fluorescence Probe for “Turn‐Off” Heavy‐Metal‐Ion Sensing – Synthesis and Characterization of a Dipyrromethene p‐Phenylenevinylene Conjugated Copolymer and Its Electronic and Optical Properties
Authors: Joseph Alex , Mathai George , Schwandt Carsten , Ramamurthy Praveen C. , Subramanian Sankaran
Published: April 2023

Fluorescent electroactive polymers possess good transduction properties and are used as active materials for sensors. Here, a fluorescent conjugated copolymer has been synthesized from dipyrromethane and p‐phenylenevinylene as the monomers, and characterized for its optical and sensing properties. Absorption and emission analyses in various solvents have shown that the polymer exhibits excellent solvatochromism. A DFT method has been used to predict the bandgap as well as the electron distributions in HOMO and LUMO levels. The interaction of the polymer with selected metal ions has been studied in different solvents and the change in emission with concentration of the analyte has been determined. It has been observed that the polymer has a significant affinity towards Fe2+, Fe3+ and Co2+ ions with high Stern‐Volmer quenching constants. Overall, this work has demonstrated that the polymer synthesized has a potential application as a heavy metal ion turn‐off sensor.
Computer‐Aided and Experimental Studies of Conjugation Effect in Azobenzene‐Based Compounds towards Nonlinear Optic Application
Authors: Jillani Mamoona , Sapari Suhaila , Shazwan Shah Jamil Mohamad , Abdul Razak Fazira Ilyana
Published: April 2023

Diphosphine ligands containing {(−HC=N) imine group} demonstrating aliphatic and aromatic framework such as ethane and azobenzene exhibit different nonlinear optical (NLO) properties. In this study, two different ligands N,N′‐Bis‐(2‐diphenylphosphinobenzyaldehyde)‐ethane‐1,2‐diamine (A) and N,N′‐Bis‐(2‐diphenylphosphinobenzyaldehyde)‐4,4 azodianiline (B) have been synthesized with a percentage yield of 60–70 % and further characterized by spectroscopic analysis. Comparative study of computational analysis using Gaussian software with DFT method and hybrid functional B3LYP together with basis set 6‐31G++(d,p) has shown good agreement of less than 5 % deviation errors. From previous study, derivatives of these compounds have shown good NLO properties contributing by many factors such as conjugation, electron withdrawing groups (EWG), electron donating groups (EDG), metal mass, highest occupied molecular orbital‐lowest unoccupied orbital (HOMO‐LUMO) and band gap. The evaluation shows that both ligands have high NLO properties established on the value of βtot at 1064 nm wavelength. Studies indicate that ligand B showed highest NLO property with the βtot value of 11.1534×10−30 esu followed by ligand A 10.3786×10−30 esu due to increased conjugation in the system. This is supported by the high dipole moment 5.501404 μ (D) of ligand B. These ligands can be further modified by the addition of the metals to form complexes in order to improve NLO properties with the βtot value of complex A 24.0638×10−30 esu followed by complex B with the βtot value 526.9826×10−30 esu.
Phthalimide‐Based Off‐On‐Off Fluorosensor for Cascade Detection of Cyanide Ions and Picric Acid
Authors: Sultana Tuhina , Mahato Manas , Tohora Najmin , Das Ankita , Datta Pallab , Das Sudhir Kumar
Published: April 2023

Novel methods that can be utilized to identify and detect harmful environmental pollutants still need to be proposed. This article describes the effective design and development of a turn‐on photoluminescence probe, T1 [(E)‐5‐((2‐hydroxybenzylidene) amino) isoindoline‐1, 3‐dione], which is selective and sensitive towards CN− ions having detection limit nM to μM range. When exposed to CN− ions, Probe T1 displays a strong fluorescence response under a 365 nm UV light irradiation with a noticeable low to high intense cyan color photoluminescence visible to the naked eye. For the practical utility of the present probe T1, a paper strips‐based test kit experiment has been demonstrated as a portable and displayable photonic device for on‐site detection of CN− ions. Furthermore, the T1‐CN− adduct has been applied for detecting explosive nitroaromatic compounds, especially PA, based on the photoluminescence quenching mechanism. Using CN− ions, and PA as chemically encoded inputs and corresponding optical output, a molecular logic gate has been constructed. Further, probe T1 has been employed as a bio‐analytical tool to map intercellular CN− ions in live cells. This study invokes a novel approach for designing and developing efficient and selective sensors employing well‐known fluorescent probes as signaling units with prior photophysical knowledge.
Therapeutic Role of DGJ (1‐deoxygalactonojirimycin) in Fabry Disease: Theoretical Insights
Authors: Meshach Paul D. , Gopalakrishnan Chandrasekhar , Sekar Ponnusamy Chandra , Lavinya Udhaya , Ramalingam Rajasekaran
Published: April 2023

Fabry disease (FD) is a potentially fatal rare genetic disorder that is actuated due to the alpha‐galactosidase (α‐Gal) enzyme's ineptitude to break down a specific type of fat, globotriaosylceramide. At present, there is no effective therapeutics against FD. However, studies have shown 1‐deoxygalactonojirimycin (DGJ) to be a notable pharmacological chaperone against α‐Gal mutants. In this present analysis, theoretical details behind chaperoning ability of DGJ in ameliorating the functional activity of selected α‐Gal mutants were studied. From the literature, 40 missense mutants responsive to DGJ were analysed, T41I and Y216C mutants were screened and studied further. Through MD simulations, structural rigidity and fluctuations were found to be altered in mutants. Moreover, metastable states observed in mutants were concentrated towards stable conformations in the presence of DGJ. Also, simulated thermal unfolding analysis on mutants illustrated a pattern shift of hydrogen bond dilution and rigid cluster decomposition towards that of wild‐type, in the presence of DGJ. Hence, DGJ could alleviate mutant α‐Gal, thereby mitigating the effects of FD.
Designing Donor‐Acceptor‐Donor (D‐A‐D) Type Molecules for Efficient Hole‐Transporting in Perovskite Solar Cells – A DFT Study
Authors: Paramasivam Ganesan , Sambasivam Sangaraju , Kumar Ravva Mahesh
Published: April 2023

We designed eight hole‐transporting materials (HTMs) of D‐A‐D type comprising an acceptor (A) unit flanked between two triphenylamine (TPA) donor (D) units. The structural, electronic, and absorption properties of designed molecules are studied using density functional theory (DFT) and time‐dependent DFT (TD‐DFT) methods. The MPW1PW91 functional with a 6‐31g(d,p) basis set was chosen, followed by a careful benchmark of DFT functionals. We identified dibenzothiophene‐triphenylamine (DBT‐TPA) and dibenzo‐1,4‐dioxaspiro[4,4]nonane‐triphenylamine (DBDN‐TPA) as the most promising molecules due to their unique properties, such as finite π‐conjugation, suitable highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), deep blue absorption, and lower reorganization energy than the recently reported anthradithiophene–triphenylamine (ADT‐TPA) based HTMs. Furthermore, the newly proposed D‐(L‐A‐L)‐D type molecules with a linker (L) display the enhanced features required for improved hole mobility. Our work demonstrates the fine‐tuning of electronic interactions between the donor and acceptor units, with a linker (L), in achieving the planarity, absorption, and hole mobility essential for efficient HTMs in perovskite solar cells.
LaMnxCo1‐xO3 (x=0, 0.25) Perovskites: Novel Nano Catalysts for Removal of Thiophene compounds in Fuels by Catalytic and Ultrasound‐assisted Oxidative Desulfurization
Authors: Esmaili Habib , Ali Hosseini Seyed
Published: April 2023

LaMnxCo1‐xO3 (x=0, 0.25) perovskites were developed as novel nanocatalysts for the desulfurization of thiophenes compounds by catalytic oxidative desulfurization (CODS) and ultrasound‐assisted oxidative desulfurization (UAOD). The perovskites were synthesized by the sol‐gel auto‐combustion method and characterized by X‐ray diffraction (XRD), temperature programmed reduction (TPR), Scanning electron microscopy (SEM) and BET surface area. The experiments were designed by the Box‐Behnken method of response surface methodology. The catalytic experiments were designed by response surface methodology (RSM). LaMn0.25Co0.75O3 despite having a lower surface area rather than LaCoO3 exhibited superior activity due to easy reducibility and high surface electron density approved by TPR. Pareto analysis indicated that the DBT concentration had the most effect on the CODS process. Ultrasound waves enhanced the activity of the catalysts via the formation of hot spots as an accelerating and de‐agglomerating agent in the UAOD process, leading the LaMn0.25Co0.75O3 to be reusable at least for 5 cycles. A mechanism for DBT oxidation was proposed by the formation of DBT sulfone. Due to steric hindrance and the electron density of the sulfur atoms in thiophene derivatives, the following order resulted in their desulfurization rate: DBT>4‐MDBT>BT. The study indicated that perovskites could be novel and promising nanocatalysts for the desulfurization of fuels.
Application of Perovskite Strontium Doped Neodymium Manganite (Nd0.6Sr0.4MnO3) for Effective Removal of Fast Green Dye, A Toxic Wastewater Contaminant“
Authors: Bhoriya Ankit , Sachin  , Bura Neha , Yadav Deepa , Singh Jasveer , Singh Nahar , Singh H. K. , Dilawar Sharma Nita
Published: April 2023

Water is a natural and universal solvent that sustains life on earth. Due to industrialisation, pure water resources are exposed to contamination at an alarming rate due to various organic and inorganic substances. Dyes, with organic contaminants in particular, are very harmful to human and aquatic life due to their carcinogenic nature. The primary consumers of dyes are the textiles and printing industries which release wastewater with high concentrations of these dyes. Therefore, severe measures are needed to remove dye from wastewater. Herein, authors report a study, the first of its kind, to remove the organic contaminants, especially Fast Green dye, from wastewater using Strontium doped neodymium manganite, Nd0.6Sr0.4MnO3 (NSMO) as an adsorbent. The adsorbent NSMO was synthesized via a solid‐state reaction route. The structural and microstructural characterizations reveal that the samples are orthorhombic polycrystalline and have a dense growth of particles. To assess the efficacy of dye removal of NSMO, preliminary studies were carried out on the effects of pH variation, initial dye concentration, and contact time, followed by adsorption kinetic studies using dye in water as a contaminant. The isotherm and kinetic studies suggest that dye removal from wastewater follows the second‐order kinetics and Langmuir isotherm model. It was found that the maximum percentage removal for 100 mg/L of dye solution is close to 99 % using 0.05 g of adsorbent for 60 min. The novelty of the approach is brought out by the fact that, to date, only photocatalytic studies have been carried out on this material.
A Magnetic Fe3O4/Modified Bentonite Composite as Recyclable Heterogeneous Catalyst for Synthesizing 2‐Substituted Benzimidazoles
Authors: Wang Shuang , Chen Xiaodong , Bao Lijian , Liu Kejun , Bi Yongchang , Xue Yafei , Liu Xiaowen , Gu Qiang , Zhang Yumin
Published: April 2023

An efficient and convenient synthesis of 2‐substituted benzimidazoles catalyzed by magnetic Fe3O4 supported by modified bentonite (MB) was developed. Herein, a separable, magnetic catalyst Fe3O4/MB was successfully prepared on the basis of exploring Fe3O4 synthesis by co‐precipitation method. Fe3O4 was obtained in 96.09 % yield using sweet orange oil as a reducing and protecting agent. The result showed that the sweet orange oil played a crucial role in the preparation of Fe3O4. Fe3O4 and Fe3O4/MB were characterized by powder XRD, SEM, EDX, XPS and BET, and were further applied to catalyze the synthesis of 2‐substituted benzimidazoles. The applicability of the substrate was investigated on the basis of optimizing the reaction conditions. As a consequence, 2‐substituted benzimidazoles were obtained in 37.01–91.68 % yield. It suggested that Fe3O4/MB was an environmentally friendly and low‐cost catalyst possessing good catalytic activity, broader substrate adaptability and excellent recyclability. It is a promising catalyst in industrial production.
Interaction Between 2‐Methylimidazole and 1‐Butanol/1‐Octanol: Thermophysical and Computational Studies
Authors: Pradhan Sanghamitra , Behera Santosh Kumar , Samal Sangram Keshari , Panda Itishree , Sahu Pratyush Kumar , Priyadarshini Swayamprabha
Published: April 2023

The study reports the density (ρ), molar volume (V), partial molar volume (Vm1)/(Vm2) and refractive index (nD) of the binary mixture of 2‐methylimidazole and 1‐butanol/octanol at T=300.15–318.15 K. The accuracy of the experimental results was checked with different refractive mixing models like Lorentz‐Lorentz (L−L), Arago‐Biot (A−B), Gladstone‐Dale (G−D), Newton (N), Heller (H) and Wiener (W) and the root mean square deviation have also been presented.. The excess values were fitted to Redlich‐Kister polynomial equation and the standard deviations were also calculated. The negative VE and ΔnD values at higher mole fraction of 2‐methylimidazole indicate specific interaction between the unlike components due to hydrogen bonding but with rise in temperature the bonds tend to dissociate leading to restricted associations. Density functional theory has also been used to investigate the effective reactivity between 2‐methylimidazole and 1‐butanol/1‐octanol. The difference between ELUMO and EHOMO ranged from −12.9 to 16.523 kcal/mol. 2‐methylimidazole‐1‐octanol displayed greatest reactivity with lowest band energy gap.
Chiral Carboxylic Acids as Organic Catalysts for Asymmetric Reactions
Authors: Sun Cuiyun , Li Tingting
Published: April 2023

Carboxyl groups are frequently found in both natural products with proven bioactivities and small functional molecules with significant synthetic applications. Carboxylic acids are therefore one class of the most critical and easily accessible catalysts in organic synthesis. Herein, a brief overview of chiral carboxylic acid‐catalyzed asymmetric reactions is provided. Typical reactions and mechanisms are systematically discussed. We also provide our own perspectives on the future development within this research field based on our comprehensive understanding of the carboxylic acid‐promoted organocatalytic reactions.
Tetraphenylethene Carbothioamide‐Based Organic Stimuli‐Responsive Mechanochromic Memristive Devices with Non‐Volatile Memory and Synaptic Learning Functionalities
Authors: Jagadhane Kishor S. , Dongale Tukaram D. , Nikam Ankita S. , Tadavalekar Neha B. , Kamat Rajanish K. , Kolekar Govind B. , Anbhule Prashant V.
Published: April 2023

A tetraphenylethene‐based organic material (TC) was synthesized to demonstrate mechanochromic memristive properties. The synthesized material shows aggregation‐induced emission and mechanochromic properties. The solvent optimization study reveals that the ethyl acetate‐based TC switching layer shows good resistive switching (RS) properties. To get the mechanochromic memristive properties, different external stresses (ground, heat, and fume) were applied to the TC materials, and these materials were used for the fabrication of switching layers. The results asserted that ethyl acetate and grinding‐based TC devices show good digital‐type RS effects and non‐volatile memory properties. On the other hand, heating and fuming‐based TC devices show analog and quasi‐digital type RS effects, respectively, and mimic various biological synaptic properties such as potentiation‐depression, excitatory postsynaptic current, and paired‐pulse facilitation index. The present investigation is important to fabricate stimuli‐responsive memory and artificial synaptic devices for futuristic non‐volatile memory and neuromorphic computing applications.
Role of Cerium Doping in Petal‐Like NiO Grown Directly over Ni Foam for Enhancing the Super‐Capacitive Behaviour
Authors: Patel Roma , Vinchhi Prerna , Mukhopadhyay Indrajit
Published: April 2023

We have synthesized petal‐like structure of cerium doped nickel oxide over the nickel foam using a hydrothermal method at 120 °C. The variation of the doping concentration of cerium from 1–7 mol% was studied to improve the capacitive behaviour. X‐ray diffraction spectroscopy indicates the presence of the NiO phase without any impurities. Field emission scanning electron microscopy shows formation of 3D network by the interconnection of 2D petals morphology. Further, X‐Ray data has been supported by the Raman scattering measurements. X‐ray photoelectron spectroscopy data confirmed the presence of NiO along with traces of Ce3+ which categorically indicate successful doping of Ce3+ in NiO matrix. The electrochemical analysis shows the pseudo‐capacitive behaviour with a specific capacitance of 794.58 F/g at 5 mV/s scan rate. It also shows the cyclic stability of 89.23 % after 800 cycles at a scan rate of 10 mV/s. Electrochemical impedance spectroscopy was carried out to investigate the involved charge transfer kinetics. The 5 mol% doping of cerium into the NiO crystal shows low resistance which provides a shortened path for the charge transfer. It helps to improve the electrochemical behaviour. Thus, the results have shown that cerium doping in NiO can improve the electrochemical performance of the system.
Development and Validation of Spectrophotometric Methods for the Quantitative Determination of Doxycycline Hyclate in Pure Form and Pharmaceutical Formulations Using Flow‐Injection and Batch procedures: A Comparative Study
Authors: Abdulghani Ruqaya H. , Hassan Raed F.
Published: April 2023

Doxycycline hyclate is an antibiotic drug with a broad‐spectrum activity against a variety of gram‐positive and gram‐negative bacteria and is frequently used as a pharmacological agent and as an effector molecule in an inducible gene expression system. A sensitive, reliable and fast spectrophotometric method for the determination of doxycycline hyclate in pure and pharmaceutical formulations has been developed using flow injection analysis (FIA) and batch procedures. The proposed method is based on the reaction between the chromogenic reagent (V4+) and doxycycline hyclate in a neutral medium, resulting in the formation of a yellow compound that shows maximum absorbance at 396 nm. In a batch procedure, the proposed method was validated over the concentration range of 1.0–80 μg mL−1with a sampling frequency of 30/h, and commercial pharmaceutical samples were successfully determined. The proposed method was successfully adapted with an FIA system where the peak heights are proportionally connected to doxycycline hyclate over the concentration range of 25–400 μg mL−1with a sampling frequency of 50/h. The limits of detection (LOD) and quantification (LOQ) were 0.9 and 10.44 μg mL−1and 3.01 and 34.81 μg mL−1for batch and FIA respectively. The samples were submitted to an HPLC analysis, and the outcomes demonstrated excellent agreement with the suggested procedures. The adopted FIA procedure allows fast monitoring of doxycycline hyclate in pharmaceutical formulations and it can be used for quality control purposes during the production processes of doxycycline hyclate.
Interactions with HSA, anticancer and antiallergic activity of binuclear μ‐oxo bridged ruthenium acetate compounds
Authors: Cacita Natacha , Batista Silva Amanda , Portela dos Santos Nicolle Azevedo , Barbosa Ramos Loyanne Carla , Freire de Moraes Del Lama Maria Perpétua , Zumstein Georgetto Naal Rose Mary , Nikolaou Sofia
Published: April 2023

The μ‐oxo bridged ruthenium acetate 1 [Ru2O(CH3COO)2(5‐CH3‐1,10‐phen)2(py)2](PF6)2 (5‐CH3‐1,10‐phen=5‐methyl‐1,10‐phenanthroline; py=pyridine) is presented. Its electronic and infrared spectra, as well as its cyclic voltammograms are all consistent with the proposed structure. Regarding biological properties, we collected data for 1 and its analog [Ru2O(CH3COO)2(1,10‐phen)2(py)2](PF6)2 (2) to infer the role of phenantroline methylation. The HSA fluorescence is quenched by 1 and the presence of variable concentrations of it did not affect the τ1/2 values for the HSA excited state lifetime (mean τ1/2 values=3.56, 3.46, and 3.32 ns at 298, 304, and 310 K respectively). Circular dichroism showed that the HSA α‐helix content decreased only 5 % upon interaction with 1, which formed a ground‐state adduct with HSA, not changing the protein structure to a significant extent. Interaction between 1 and DNA was weak; Benesi‐Hildebrand constants were in the order of 102 M−1. We probed the allergenic potential/antiallergic activity of 1, observing that 200 μM inhibited mast cell degranulation by about 80 %, while cell viability remained unaltered throughout the measurement (2 h). Therefore, 1 has antiallergic potential and is not an allergen. Regarding its anticancer activity, at all the employed concentrations, 1 was more cytotoxic than 2 against B16F10 murine melanoma cancer cells. At 25 μM, 1 reduced cell viability to less than 14 %, while 2 reduced cell viability to only 78 %.