bluuebunny/crossref_metadata_2025 huggingface dataset:
Non‐canonical amino acid bioincorporation into antimicrobial peptides and its challenges
Authors: Enninful George Nkrumah , Kuppusamy Rajesh , Tiburu Elvis K. , Kumar Naresh , Willcox Mark D. P.
Published: January 2024

The rise of antimicrobial resistance and multi‐drug resistant pathogens has necessitated explorations for novel antibiotic agents as the discovery of conventional antibiotics is becoming economically less viable and technically more challenging for biopharma. Antimicrobial peptides (AMPs) have emerged as a promising alternative because of their particular mode of action, broad spectrum and difficulty that microbes have in becoming resistant to them. The AMPs bacitracin, gramicidin, polymyxins and daptomycin are currently used clinically. However, their susceptibility to proteolytic degradation, toxicity profile, and complexities in large‐scale manufacture have hindered their development. To improve their proteolytic stability, methods such as integrating non‐canonical amino acids (ncAAs) into their peptide sequence have been adopted, which also improves their potency and spectrum of action. The benefits of ncAA incorporation have been made possible by solid‐phase peptide synthesis. However, this method is not always suitable for commercial production of AMPs because of poor yield, scale‐up difficulties, and its non‐‘green’ nature. Bioincorporation of ncAA as a method of integration is an emerging field geared towards tackling the challenges of solid‐phase synthesis as a green, cheaper, and scalable alternative for commercialisation of AMPs. This review focusses on the bioincorporation of ncAAs; some challenges associated with the methods are outlined, and notes are given on how to overcome these challenges. The review focusses particularly on addressing two key challenges: AMP cytotoxicity towards microbial cell factories and the uptake of ncAAs that are unfavourable to them. Overcoming these challenges will draw us closer to a greater yield and an environmentally friendly and sustainable approach to make AMPs more druggable.
Analysis of the Electronic, Magnetic, Elasto‐Mechanical, Thermoelectric, and Thermodynamic Potential of Ruthenium‐Based Full Heusler Alloys Ru2MnX (X = V and Nb)
Authors: Ahmad Dar Sajad , Singh Joginder , Sharma Ramesh , Al‐Muhimeed Tahani I. , Nazir Ghazanfar , Srivastava Vipul
Published: January 2024

In the search for new and novel materials for various thermo‐physical applications, we have reported the magnetic, electronic, mechanical, thermal, and thermoelectric transport properties of two full Heusler alloys (HAs), Ru2MnV and Ru2MnNb. In order to obtain a stable structure, volume optimization was carried out in the Fm‐3m (225) and F43‐m (216) space groups. The Fm‐3m space group was found to be a stable phase for both alloys. Electronic results show the metallic nature of these alloys. Ferromagnetic moments of 4.06 and 4.18 μB were obtained for Ru2MnV and Ru2MnNb, respectively. Mechanical results show a brittle nature for Ru2MnV and a ductile nature for Ru2MnNb with a high melting temperature for Ru2MnV. Thermoelectric properties such as figure of merit along with Seebeck coefficient, electrical conductivity, power factor, and thermal conductivity have also been calculated. Furthermore, the thermodynamic results of the studied materials have also been evaluated to understand the nature of various thermodynamic parameters with respect to temperature and pressure.
AOK‐ES: Adaptive optimized Kriging combining efficient sampling for structural reliability analysis
Authors: Huang Ying , Zhang Jianguo , Wang Bowei , Song Lukai , Gong Qi , Wei Yanxu
Published: January 2024

The pivotal problem in reliability analysis is how to use as few actual assessments as possible to obtain an accurate failure probability. Although adaptive Kriging provides a viable method to address this problem, unsatisfied Kriging surrogate accuracy and reliability modeling samples often lead to an unacceptable computing burden. In this paper, an adaptive optimized Kriging combining efficient sampling (AOK‐ES) is proposed: first, to enhance the Kriging approximation ability, a high‐fidelity optimized Kriging model (OKM) is established; further, to ensure the samples quality of OKM modeling and reliability calculation, an improved Latin hypercube sampling method and an optimized importance sampling approach are developed correspondingly. Six different types of case studies demonstrate the superiority of the proposed AOK‐ES. The analysis results demonstrate that the proposed AOK‐ES holds the potential to reduce computing cost while ensuring accuracy.
Transfer Matrix Model for Emission Profile Optimization of Radial Gratings
Authors: Appel Stefan , Villafane Viviana , Finley Jonathan J. , Müller Kai
Published: January 2024

Radial Bragg gratings are commonly used to enhance light extraction from quantum emitters, but lack a well‐suited, fast simulation method for optimization beyond periodic designs. To overcome this limitation, an algorithm based on the transfer matrix model (TMM) to calculate the free‐space emission of such gratings is proposed and demonstrated. Using finite difference time domain (FDTD) simulations, free‐space emission, and transfer matrices of single grating components are characterized. The TMM then combines any number of components to receive the total emission. Randomized benchmarks verify that results from this method agree within 98% with FDTD while reducing simulation time by one to two orders of magnitude. The speed advantage of this approach is shown by maximizing emission of a fifteen‐trench circular grating into a Gaussian mode. It is expected that this novel algorithm will facilitate the optimization of radial gratings, enabling quantum light sources with unprecedented collection efficiencies.
Discrimination and characterization of volatile organic compounds in Lonicerae Japonicae flos and Lonicerae flos using multivariate statistics combined with headspace gas chromatography–ion mobility spectrometry and headspace solid‐phase microextraction gas chromatography–mass spectrometry techniques
Authors: Wu Tong , Yin Jiaxin , Wu Xinlong , Li Wei , Bie Songtao , Zhao Jing , Song Xinbo , Yu Heshui , Li Zheng
Published: January 2024

Rationale

The volatile organic compounds (VOCs) of Lonicerae Japonicae flos (LJF) and Lonicera flos (LF) play a pivotal role in determining their sensory characteristics, medicinal properties, and subsequent impact on market pricing and consumer preferences. However, the differences and specificity of these VOCs remain obscure. Hence, it is crucial to conduct a comprehensive characterization of the VOCs in LJF and LF and pinpoint their potential differential VOCs.

Methods

In this study, headspace gas chromatography–ion mobility spectrometry (HS‐GC/IMS) and headspace solid‐phase microextraction gas chromatography–mass spectrometry (HS‐SPME‐GC/MS) were employed to comprehensively investigate the compositional characteristics and distinctions in VOCs between LJF and LF. Multivariate statistical analysis was used to identify candidate differential VOCs of LJF and LF samples.

Results

A total of 54 and 88 VOCs were identified using HS‐GC/IMS and HS‐SPME‐GC/MS analysis, respectively. Primary VOCs detected in LJF include leaf alcohol, (E)‐2‐hexen‐1‐ol dimer, 2‐octyn‐1‐ol, and (E)‐3‐hexen‐1‐ol. Key VOCs prevalent in LF encompass farnesol, heptanoic acid, octanoic acid, and valeric acid. Multivariate statistical analysis indicates that compounds such as phenethyl alcohol and leaf alcohol were selected as potential VOCs for distinguishing between LJF and LF.

Conclusion

This research conducted a comprehensive analysis of the fundamental volatile components in both LJF and LF. It subsequently elucidated the distinctions and specificities within their respective VOC profiles. And this study enables differentiation between LJF and LF through the analysis of VOCs, offering valuable insights for enhancing the quality control of both LJF and LF.
Navigating sustainable development: Empirical analysis of corporate social responsibility, eco‐friendly production, and stakeholder green commitment through the lens of stakeholder theory
Authors: Du Xiaohui , Li Zhiyong , Bai Long , Pan Lifang
Published: January 2024

It is enormously crucial to bring sustainable development for multinational corporations by incorporating distinct methods to productively drive businesses sustainably by aligning the corporation's and stakeholders' interests. The study explores the connections among corporate social responsibility, ecological manufacturing, and green buying intentions of external stakeholders such as consumers drawing on the descriptive approach of stakeholder theory. First, this study examines the relationships between corporate social responsibility (CSR) and green purchase intention (GPI). Second, the aim is to explore the moderating connection of ecological manufacturing (EcM) between CSR and GPI. Therefore, data were analyzed based on six hundred and fifty‐five responses being obtained between January 2023 to March 2023 for empirical multidirectional analysis. A positive nexus between CSR and GPI was revealed at the present instant. In addition, the study found a positive moderating influence of ecological manufacturing between the connection of CSR and green purchase intention, respectively. The outcomes spotlight the insights by substantiating that CSR and ecological manufacturing techniques may augment the strength of GPI and can support acquiring ultimate output. Furthermore, this study is equipped with several intriguing and fruitful suggestions for management along with implications. Similarly, some potential possibilities are reported for future investigators by assuming the present imperfections along with additional offerings to execute more research worldwide.
Bayesian response adaptive randomization design with a composite endpoint of mortality and morbidity
Authors: Xu Zhongying , Ma Tianzhou , Tang Lu , Talisa Victor B. , Chang Chung‐Chou H.
Published: January 2024

Allocating patients to treatment arms during a trial based on the observed responses accumulated up to the decision point, and sequential adaptation of this allocation, could minimize the expected number of failures or maximize total benefits to patients. In this study, we developed a Bayesian response‐adaptive randomization (RAR) design targeting the endpoint of organ support‐free days (OSFD) for patients admitted to the intensive care units. The OSFD is a mixture of mortality and morbidity assessed by the number of days of free of organ support within a predetermined post‐randomization time‐window. In the past, researchers treated OSFD as an ordinal outcome variable where the lowest category is death. We propose a novel RAR design for a composite endpoint of mortality and morbidity, for example, OSFD, by using a Bayesian mixture model with a Markov chain Monte Carlo sampling to estimate the posterior probability distribution of OSFD and determine treatment allocation ratios at each interim. Simulations were conducted to compare the performance of our proposed design under various randomization rules and different alpha spending functions. The results show that our RAR design using Bayesian inference allocated more patients to the better performing arm(s) compared to other existing adaptive rules while assuring adequate power and type I error rate control across a range of plausible clinical scenarios.
Coordination of Palladium with Polydentate Non‐planar Ligands with Competitive Donors (Oxygen and Double Bonds). Role of Stereochemistry
Authors: Hirtopeanu Anca , Stanescu Michaela Dina , Filip Petru , Tintaru Aura , Stavarache Cristina , Maganu Maria , Oprea Ovidiu
Published: January 2024

Palladium (II) complexes of three polydentate non‐planar bicyclo[4.4.0]decane ligands with at least one double bond and bridgehead cis‐substituents CH2OH or CH2OCH2 were prepared in order to investigate the role of stereochemistry and donor nucleophilicity in the Pd coordination. All ligands and their corresponding complexes were characterized using NMR, solid‐state NMR (ssNMR), HR‐MS, ATR‐IR, DSC‐TGA. For ligand cis‐1,4,5,8‐tetrahydro‐naphthalene‐4a,8a‐diyl‐dimethanol (L2) the X‐ray structure corresponded to the DFT optimised structure. The HR‐MS and thermal analysis data confirmed a complexation ratio: ligand/PdCl2 of 1/1. The experimental data as well as the computations are consistent with the structures proposed based on 13C‐ssNMR, namely palladium coordinates with one double bond and an oxygen atom for ligands with CH2OH groups and with both double bonds for the ligand with an etheric bridge, showing the prevalence of stereochemistry over donor nucleophilicity for such non‐planar ligands.
Substituent Position Dependent Photophysical Properties of Indole – Barbituric and Thiobarbituric Acid based Molecular Rotors
Authors: Dineshkumar Kumar , Kalipriyadharshini Muniappan , Saravanan Chinnusamy , Easwaramoorthi Shanmugam
Published: January 2024

A series of 2‐ and 3‐methylindole (MI)‐based barbituric acid (BA) and thiobarbituric acid (TBA) derivatives (2MIBA, 2MITBA, 3MIBA and 3MITBA) in Donor (D)‐π‐Acceptor (A) configuration having strong intramolecular charge transfer (ICT) interactions were synthesized by the simple and efficient route. Methyl substituent at the 2‐ and 3‐ position alters the coplanarity of the DA systems leaving 2MI derivatives as nonplanar whilst 3MI derivatives as planar one and the latter forms an intramolecular hydrogen bond between indole N−H and −C=O of BA or TBA, which facilitates the excited state intramolecular proton transfer (ESIPT) emission in 3MIBA and 3MITBA. Comparing the UV‐visible absorption spectra in the solution phase reveals that the ICT band of 2MITBA and 3MITBA are red‐shifted from the 2MIBA and 3MIBA due to the stronger electron‐accepting nature of C=S than the C=O. Since these molecules exert photo‐induced intramolecular charge transfer followed by a rotation around the bridging methylene group, only weak fluorescence is noted. Nevertheless, in an aggregated state, both 3MIBA and 3MITBA exhibit significant aggregation‐induced enhanced emission (AIEE) characteristics in their THF/water mixture, but the effect is not promising for 2MIBA and 2MITBA. Further, melamine‐3MITBA co‐assembly aided through an intermolecular hydrogen bonding network can also be used as a solid‐state emitter.
Preparation and Characterization of Electrospinning Gelatin Nanofiber Membranes Containing Carvacrol Nanoparticles
Authors: Wang Yanan , Li Shiqing , Shi Wenhui , Li Shujing
Published: January 2024

The purpose of this study was to analyse the potential prospect of electrospinning gelatin nanofiber membranes containing carvacrol nanoparticles (G−Car−NPs−NF) as packaging material in food field. Sustained‐release antioxidant and antibacterial nanofiber membranes were prepared by incorporating the carvacrol nanoparticles (Car−NPs). Carvacrol (Car) was used to form nanoparticles with zein and sodium caseinate, and then electrospinning with gelatin‐based solution to form nanofiber membranes. The biological activities of composite nanofiber membranes were exhibited. The antioxidant capacity was characterized by the scavenging rate of 2,2‐diphenyl‐1‐picrylhydrazyl (DPPH) free radical. With the increase of the concentration of Car, the antioxidant capacity of G−Car−NPs−NF was gradually improved. In addition, G−Car−NPs−NF exhibited inhibitory effect on Escherichia coli (E. coli), Staphylococcus aureus (S. aureus) and Candida albicans (C. albicans) and the inhibitory effect was positively correlated with the concentration. Moreover, the nanofiber membranes showed the slow‐release rate in vitro release and kept the appropriate concentration. These results were directly showed that G−Car−NPs−NF could be used as an effective packaging material for Car in food industry.
Pre‐equilibrium Approximation for Analysis of Chemical Kinetics in Chromatography: Application to Reversed‐Phase On‐column Kinetics of Decomposition of Murexide
Authors: Sangawitayakorn Chaksawat , Chantiwas Rattikan , Wilairat Prapin
Published: January 2024

A kinetic process can sometimes be observed during a chromatographic separation. The chemical reaction is coupled with the rapid distribution of the reacting compounds between the mobile and stationary phases. The use of the pre‐equilibrium approximation enables the derivation of the rate law for the chemical reaction(s) taking place in the mobile and/or stationary phase. A simple procedure is proposed for writing down this rate equation. It can be applied to any on‐column reaction, whether reversible or irreversible. For first‐ or pseudo‐first‐order kinetics, integration of the rate equation gives an exponential function of concentration with respect to time. To demonstrate the application of the proposed method, the kinetics of the decomposition of murexide in a reversed‐phase C8 column was studied. Murexide decomposes through a fast reversible protonation process to give purpuric acid, which then decomposes irreversibly. The stopped‐flow HPLC technique was used to obtain the entire kinetic profile for the on‐column reaction. Additionally, the kinetics was measured off‐column using the same mobile phase. The values of the kinetic parameters obtained from the batch experiments enabled the determination of all kinetic parameters of the on‐column reaction using non‐linear least squares fitting of the derived rate equation.
Design, Synthesis, Biological Evaluation and Docking Study of A New Series of 9‐aminoacridine Derivatives as Anti‐inflammatory Agents
Authors: Zhao Zhanqiang , Song Jinqian , Shang Yehan , Shan Mengyi , Tang Leilei , Pang Tao , Ye Qing , Cheng Gang , Jiang Guojun
Published: January 2024

9‐aminacrine (9‐AA), an external antibacterial agent, possesses important bioactivities for the treatment of cancer, viruses, and prion diseases. Recent research has revealed that 9‐AA has anti‐inflammatory effects through the up‐regulation of nuclear receptor subfamily 4 group A member 1 (NR4A1), but it is highly cytotoxic. To mitigate its toxicity, three series of novel 9‐AA derivatives were synthesized. The toxicity of all compounds was assessed, and some of the less toxic compounds were tested for in vitro anti‐inflammatory activities, leading to the establishment of structure‐activity relationships. In particular, 9‐amino‐8‐bromo‐3,4‐dihydroacridin‐1(2H)‐one exhibited relatively low toxicity and retained anti‐inflammatory activity, with a higher selectivity index compared to 9‐AA (3.44 versus 0.68). Expression experiments of inflammatory mediators revealed that this compound not only inhibited the gene expression of pro‐inflammatory factors, but also promoted the gene expression of anti‐inflammatory factors. Preliminary mechanistic studies suggested that it exerted anti‐inflammatory effects through the NR4A1/Interleukin‐10 (IL‐10)/suppressors of cytokine signalling 3 (SOCS3) signaling pathway. Furthermore, molecular docking studies indicating that it may exhibit anti‐inflammatory activity by inhibiting the protein targets phosphodiesterase‐4 (PDE‐4) and p38 mitogen‐activated protein kinases (MAPK). Based on our data, 9‐amino‐8‐bromo‐3,4‐dihydroacridin‐1(2H)‐one with its low toxicity and anti‐inflammatory properties, holds promise for further development as an anti‐inflammatory agent.
HA/PLA Composite Nanoparticles for Enhanced Oral Bioavailability of Capsaicin: Fabrication, Characterization and in vitro‐in vivo Evaluation
Authors: Zhu Yuan , Wang Haiqiao , Adu‐Frimpong Michael , Zou Zhihui , Jin Zhou , Zhang Peiyao , Xue Yuanyuan , Li Shuang , Xu Ying , Yu Jiangnan , Xu Ximing
Published: January 2024

In this paper, hydroxylapatite (HA) nanoparticles were constructed through the ultrasound‐assisted dispersion method. Using scanning electron microscopy (SEM), we studied the preparation methods of HA nanoparticles, and spherical HA nanoparticles with a size of about 50 nm were prepared. Besides, we constructed the HA/PLA composite nanoparticles with polylactic acid (PLA) as the material. The effects of different composite proportions on the HA/PLA composite nanoparticles were investigated before Fourier transform infrared spectroscopy (FTIR), X‐ray diffraction (XRD), Transmission electron microscope (TEM), and SEM, were applied to preliminary evaluate the effects of the above‐mentioned nanoparticles on capsaicin release. Through an in vitro study, we found that the release rate of the drug could be influenced by various release media and different compounding ratios (of HA and PLA). Furthermore, the pharmacokinetics study of capsaicin powder and capsaicin‐loaded HA/PLA composite nanoparticles demonstrated marked increased Cmax, prolongation of Tmax to 8 h, increased T1/2 and mean retention time (MRT) by 6.7 and 5.6 times respectively, coupled with 9240.2 % increase in relative bioavailability. Of note, HA/PLA composite nanoparticles showed good biocompatibility and exhibited good long‐term controlled release carriers, coupled with the ability to improve the solubility and bioavailability of a lipophilic drug.
Selective Functionalization of Indole: Synthesis of Bioinspired 2,2′‐thiobisindoles, 3‐substituted Oxindoles, and 1‐(chloromethyl) Indoline‐2‐dione in One‐pot manner
Authors: Sharma Supriya , Kumar Akhilesh , Erande Rohan D.
Published: January 2024

Indolyl thioethers and indolin‐2‐one motifs are extremely common in pharmaceuticals and organic materials, therefore developing a method to create these scaffolds is considered to be a vital endeavour in the chemical sciences. Here we have reported a unified strategy developed by the fine‐tuning of catalyst‐solvent combination [SOCl2 /AlCl3 in CHCl3 and SOCl2/DMSO (1 : 1) in CHCl3 at 25 °C] towards selective functionalization of Indole to synthesize 2,2′‐thiobisindoles and 3‐chloro‐3‐alkyl substituted oxindoles selectively in one‐pot manner with good to satisfactory yield (52‐86 %; 26 Examples). In application, reactions of 3‐subsituted indole and isatin derivatives produced the 1‐(chloromethyl) indoline‐2,3‐diones by just changing the reaction condition (60 °C), which shows the synthetic utility of the developed method.
MnO2 Nanoparticle‐Loaded Self‐Doped (N/O) Porous Carbon Derived from Orychophragmus Violaceus for Application as a High‐Performance Supercapacitor
Authors: Ma Zihan , Li Shaoqi , Wang Lishuang , Chen Tingting , Wang Guangning
Published: January 2024

Waste orychophragmus violaceus was used to prepare a novel 3D self‐doped (N/O) porous carbon (OPC). The aim was to expand the application and increase the value of waste orychophragmus violaceus. In order to improve its specific capacitance, composites OPC@MnO2x of OPC and MnO2 were prepared by simple hydrothermal method. In 6 M KOH, specific capacitance obtained by OPC at 1 A g−1 is 268 F g−1, surprisingly, specific capacitance of OPC@MnO232 can be up to 419 F g−1 at 1 A g−1 and its capacitance retention rate is as high as 83.62 % after 10000 cycles (20 A g−1). The energy density of OPC@MnO232//OPC asymmetric supercapacitor in 1 M Na2SO4 can even reach 14.22 Wh kg−1 at 400 W kg−1, besides, it showed good cycling stability after 10000 cycles (20 A g−1), with capacitance retention rate of up to 86.64 %. Finally, the device is tested in an application. Connecting two identical asymmetric supercapacitors in series enables red LED to emit greater than 90 s. Overall, this study confirms that the waste orychophragmus violaceus derived porous carbon can reduce the wastage of waste resource, additionally, the composite material prepared is an electrode material for high‐performance supercapacitors with broad prospects.
Dipyridine‐Thiophene‐Based Fluorescent Probe: Synthesis, Crystal Structure, and Selective Recognition of Cu2+ Ions
Authors: Zalmi Geeta. A. , Nadimetla Dinesh N. , Puyad Avinash L. , Narvekar Kedar U. , Hangarge Rahul V. , Bhosale Sheshanath V.
Published: January 2024

An efficient fluorescent sensory platform was designed and synthesized for recognition of copper ion (Cu2+) in presence over other competing ions. The probe DTBPA 1 was displayed fluorescence color change upon addition of Cu2+ ion which was also characterized by spectroscopic techniques especially the fluorescence and colorimetric methods. The probe showed turn‐off fluorescence response to the Cu2+ ion. The limit of detection for the probe was found to be 0.789 μM while binding stoichiometry for the probe to metal ion was found to be 2 : 1 tested by Jobs analysis. The binding constant for the probe was found to be 1.13×106 M−1. Further the probe was utilized for detection of trace amount of Cu2+ ion in real water sample with recoveries 98.24 %~104 %. The molecule was further utilized in test strip application. The calculated fluorescence quantum yield was found to be 3.2. The theoretically Density Functional Theory (DFT) calculations were performed for the probe using Gaussian 16 ab initio/DFT quantum chemical simulation and the DFT calculations were supporting the experimental findings.
In‐vitro evaluation of antimicrobial and anti‐inflammatory efficacy of the gelatin‐β‐cyclodextrin hydrogels as biodegradable carriers for rutin
Authors: Mourad Reda , El Mogy Soma A. , Darwesh Osama , Abdel‐Hakim Ahmed
Published: January 2024

This work targeted synthesizing covalently crosslinked gelatin‐βcyclodextrin (Gel‐βCD) hydrogels via the Schiff‐base reaction between the amino groups of Gel and aldehydic groups of βCD produced from periodate oxidation. Fourier transform infrared (FTIR) spectra, scanning electron microscope (SEM), water uptake (WU) and thermogravimetric analysis (TGA) showed the chemical structure, surface morphology and thermal properties of the crosslinked Gel‐βCD hydrogels. Rutin was loaded into the crosslinked hydrogels (Gel‐βCD‐R) and release profile was investigated. The antimicrobial and anti‐inflammatory activities of Gel‐βCD‐R hydrogels were assessed against Pseudomonas aeruginosa (gram negative), Staphylococcus aureus (gram positive) and Candida albicans (fungal strain) and human red blood cells membrane protection as well. Results of FTIR spectra, SEM, WU and TGA analysis showed the successful Schiff‐base Gel‐βCD hydrogels synthesis having porous structure, high swelling behavior and good thermal stability. Rutin release behavior was controlled in the developed hydrogels and after 24 h at pH 7.4 about 88 % and 95 % for Gel‐βCD2‐R and Gel‐βCD4‐R, respectively. The formulation Gel‐βCD2‐R hydrogel showed a significant antimicrobial activity; 98.35 %, 75.26 % and 94.67 % inhibition growth for P. aeruginosa, S. aureus and C. albicans respectively. Besides, the anti‐inflammatory result was 92 % that nominates the formulation Gel‐βCD2‐R hydrogel as a promising antimicrobial and anti‐inflammatory alternative in drug delivery.
Iron‐catalyzed, elemental selenium‐promoted cyclization of 2‐nitrobenzonitriles with arylacetic acids
Authors: Nguyen Thao T. , Chung Duy T. M. , Nguyen Khang X. , Nguyen Vy P. T. , Phan Nam T. S. , Nguyen Tung T.
Published: January 2024

We report herein a method for synthesis of 2‐arylquinazolin‐4(3H)‐ones via an iron‐catalyzed, elemental selenium‐promoted cascade annulation of 2‐nitrobenzonitriles with arylacetic acids. The reactions proceeded in the presence of iron(III) acetylacetonate catalyst, elemental selenium, and DABCO base. A wide range of functionalities, including unprotected alcohols, amines, methylsulfonyl, and halogen groups, were compatible with reaction conditions.
Synthesis and Anti‐inflammatory Effect of Simple 2,3‐Diarylindoles. On Route to New NSAID Scaffolds
Authors: Segura‐Quezada Luis A. , Alba‐Betancourt Clara , Chacón‐García Luis , Chávez‐Rivera Rubén , Navarro‐Santos Pedro , Ortiz‐Alvarado Rafael , Tapia‐Juárez Melissa , Negrete‐Díaz José V. , Martínez‐Morales Jesús F. , Deveze‐Álvarez Martha A. , Zapata‐Morales Juan R. , Solorio Alvarado César R.
Published: January 2024

Nitrogen‐containing drugs represent one of the worldwide most extensive sources of treatments for different diseases. Indomethacin as example, is one of the most important non‐steroidal anti‐inflammatories (NSAID) indol‐containing drug. Its relevance has been demonstrated the last 50 years with excellent pharmacological results. Its efficacy as an anti‐inflammatory treatment, inspired us the exploration of indol‐containing structurally less elaborated compounds which kept and/or improve the anti‐inflammatory activity compared with indomethacin. Herein is summarized and discussed our initial findings on the synthesis and anti‐inflammatory effect of different 2,3‐diarylindoles, designed for strategically favoring the plausible and selective interactions with COX‐2, on route to new simple NSAID scaffolds. The TPA model and formalin test were used in this study to generate inflammation in mice for conducting the assays with the synthesized 2,3‐diarylindoles. Docking analysis revealed stronger N−H indolic interactions with COX‐2 for 6‐methoxy‐2‐phenyl‐3‐(4‐chlorophenyl)‐1H‐indole, one of the most active of the synthesized compounds when compared with indomethacin. This, experimentally match with the anti‐inflammatory observed effect and putatively indicates the biochemical action mechanism.
Chiral Macroheterocycles as Inducers of Helical Liquid Crystals: Molecular Design, Specialty of Functioning
Authors: Burmistrov Vladimir A. , Aleksandriiskii Viktor V. , Novikov Igor , Koifman Oskar
Published: January 2024

The mini‐review is devoted to the influence of the structure and properties of chiral macroheterocyclic dopants on the induction of helical liquid‐crystalline phases. Using the example of solutions of synthetic porphyrins, camphor substituted hemiporphyrazines and tetrapyrazinoporphyrazines, as well as chemically modified natural macrocycles based on chlorin e6 derivatives and their metal complexes in nematic liquid crystals, the features of the mesomorphic, dielectric and rheological properties of induced spiral mesophases are discussed.
An Alternative Pathway for the Synthesis of Glycerol Phenylbutyrate
Authors: Suchetti Laura , Foray Gabriela , Tempesti Tomas C. , Ferrayoli Carlos
Published: January 2024

Hyperammonemia is a life‐threatening condition which can affect patients at any age. In pediatric patients, hyperammonemia can be caused by various acquired or inherited disorders such as urea cycle deficiencies or organic acidemias. Glycerol phenylbutyrate (GPB) is an orphan drug used in the treatment of hyperammonemia. GPB is a triglyceride composed of three phenylbutyric acid (PBA) molecules esterified to a glycerol molecule, which is synthesized through the acyl chloride route using thionyl chloride as an acylating agent. In this work we have developed an alternative synthesis method to obtain GPB directly under ambient conditions and avoiding the use of chlorinated solvents. Moreover, the use of carbodiimides as coupling agents, instead of thionyl chloride, allowed the conversion to the GPB in higher yields and with higher purity, without the need for column purification. We present a methodology that allows the production of GPB in a simple, efficient and environmentally and human health friendly way.
Synthesis and Characterization of Pyrazole‐Triazolone Compound with Exceptional Heat Resistance
Authors: Zhang Han , Zhang Lu , Tariq Qamar‐un‐Nisa , Dong Wen‐Shuai , Zhang Chao , Zhang Jian‐Guo
Published: January 2024

Efficiently constructing structures with high thermal stability is a key objective in the development of energetic compounds. However, the existing synthesis processes for heat‐resistant energetic materials are frequently hampered by their complexity and low yields. This study presents a significant breakthrough in addressing these challenges. It successfully synthesizes 4‐amino‐5‐(3‐amino‐1H‐pyrazole‐4‐yl)‐2,4‐dihydro‐3H‐1,2,4‐triazol‐3‐one (APTO) using a streamlined two‐step process, achieving an impressive high yield of 87.5 %. The structure was determined through X‐ray single crystal diffraction analysis, revealing a nearly planar intramolecular structure. Hirshfeld surface analysis, weak interaction analysis, and aromaticity analysis were conducted, illustrating a substantial presence of hydrogen bonds and π ‐ π stacking interactions within and between molecules. These interactions contribute significantly to exceptional thermal stability of ATPO. Furthermore, the thermal stability of ATPO was confirmed through DSC analysis, exhibiting a decomposition temperature as high as 365.2°C. This temperature surpasses that of the heat‐resistant explosive HNS (325°C), further validating its excellent thermal stability. The construction of this conjugated structure offers valuable guidance for the future structural design of heat‐resistant energetic materials. It opens up possibilities for the development of novel compounds with improved thermal stability based on similar conjugated architectures.
A Metal‐Free KOtBu‐Mediated Protocol towards the Synthesis of Quinolines, Indenoquinolines and Acridines
Authors: Satya Kishore Pendyala , Gujjarappa Raghuram , Jagdishbhai Patel Mayur , Polina Saibabu , Kishore Putta V. P. Rama , Singh Virender , Malakar Chandi C. , Pralhad Pujar Prasad
Published: January 2024

An expeditious strategy has been developed for the synthesis of diverse quinolines, indenoquinolines and acridines using KOtBu‐mediated reaction conditions. The designed process utilizes 2‐aminoaryl carbaldehydes/2‐aminoaryl ketones and methyl/methylene group containing ketones as readily available feedstock. The chemical transformation was affected at room temperature within a short duration of time to obtain diverse N‐heterocycles yields up to 92 %. The established process also exhibits considerable functional group tolerance with an operational simplicity.
Porous Microneedles Through Direct Ink Drawing with Nanocomposite Inks for Transdermal Collection of Interstitial Fluid
Authors: Pang Yushuang , Li Yanyan , Chen Kerong , Wu Ming , Zhang Jiaxue , Sun Yuping , Xu Yurui , Wang Xiaoliang , Wang Qian , Ning Xinghai , Kong Desheng
Published: January 2024

Interstitial fluid (ISF) is an attractive alternative to regular blood sampling for health checks and disease diagnosis. Porous microneedles (MNs) are well suited for collecting ISF in a minimally invasive manner. However, traditional methods of molding MNs from microfabricated templates involve prohibitive fabrication costs and fixed designs. To overcome these limitations, this study presents a facile and economical additive manufacturing approach to create porous MNs. Compared to traditional layerwise build sequences, direct ink drawing with nanocomposite inks can define sharp MNs with tailored shapes and achieve vastly improved fabrication efficiency. The key to this fabrication strategy is the yield‐stress fluid ink that is easily formulated by dispersing silica nanoparticles into the cellulose acetate polymer solution. As‐printed MNs are solidified into interconnected porous microstructure inside a coagulation bath of deionized water. The resulting MNs exhibit high mechanical strength and high porosity. This approach also allows porous MNs to be easily integrated on various substrates. In particular, MNs on filter paper substrates are highly flexible to rapidly collect ISF on non‐flat skin sites. The extracted ISF is used for quantitative analysis of biomarkers, including glucose, = calcium ions, and calcium ions. Overall, the developments allow facile fabrication of porous MNs for transdermal diagnosis and therapy.
Supramolecular Engineering of Ti3C2Tx MXene ‐Perylene Diimide Hybrid Electrodes for the Pseudocapacitive Electrochemical Storage of Calcium Ions
Authors: Goudar Soujanya H , Bhoi Shubham , Sahoo Saroj Kumar , Rao Kotagiri Venkata , Kurra Narendra
Published: January 2024

The rare combination of metallic conductivity and surface redox activity enables 2D MXenes as versatile charge storage hosts for the design of high‐rate electrochemical energy storage devices. However, high charge density metal ions including but not limited to Ca+2 and Mg+2 pose challenges such as sluggish solid‐state diffusion and also inhibiting the charge transfer across electrode‐electrolyte interfaces. In this work, free‐standing hybrid electrode architectures based on 2D titanium carbide‐cationic perylene diimide (Ti3C2Tx@cPDI) via supramolecular self‐assembly are developed. Secondary bonding interactions such as dipole‐dipole and hydrogen bonding between Ti3C2Tx and cPDI are investigated by zeta potential and Fourier‐transformed infrared (FTIR) spectroscopy . Ti3C2Tx@cPDI free‐standing electrodes show typical volumetric capacitance up to 260 F cm−3 in Mg2+ and Ca2+ aqueous electrolytes at charging times scales from 3 minutes to a few seconds. Three‐dimensional (3D) Bode maps are constructed to understand the charge storage dynamics of Ti3C2Tx@cPDI hybrid electrode in an aqueous Ca‐ion electrolyte. ,Pseudocapacitance is solely contributed by the nanoscale distribution of redox‐active cPDI supramolecular polymers across 2D Ti3C2Tx. This study opens avenues for the design of a wide variety of MXene@redox active organic charge hosts for high‐rate pseudocapacitive energy storage devices.
Ultrahigh Degree of Cationic Disorder, Configurational Entropy in New Type of High‐Entropy Pseudobrookite Phase
Authors: Wu Jinyu , Zhang JinFeng , Hu Xiaoxia , Xie Haijiao , Yan Liwen , Hou Feng , Liu Jiachen , Ma Xiaohui , Guo Anran
Published: January 2024

High‐entropy ceramics exhibit various excellent properties owing to their high configurational entropy, which is caused by multi‐principal elements sharing one lattice site. The configurational entropy will further increase significantly if multi‐principal elements randomly share two different lattice sites. For this purpose, pseudobrookite phase containing two cationic lattice sites (A and B sites) is selected, and corresponding high‐entropy pseudobrookite (M2+0.4M3+1.2)Ti1.4O5 is synthesized. Herein, the distribution of the 2‐valent and 3‐valent cations in the A and B sites are analysed in depth. The distance between the A and B sites in the crystal structure models which are constructed by the Rietveld analysis is calculated and defined as distance d. Meanwhile, the atomic column positions in the STEM images are quantified by a model‐based mathematical algorithm, and the corresponding distance d are calculated. By comparing the distance d, it is determine that the 2‐valent and 3‐valent cations are jointly and disorderly distributed in the A and B sites in high‐entropy (M2+0.4M3+1.2)Ti1.4O5. The density functional theory (DFT) simulations also demonstrate that this type of crystal structure is more thermodynamically stable. The higher degree of cationic disorder leads to a higher configurational entropy in high‐entropy (M2+0.4M3+1.2)Ti1.4O5, and endows high‐entropy (M2+0.4M3+1.2)Ti1.4O5 with very low thermal conductivity (1.187−1.249 W m−1 K−1).
Nanostructuration Effect of Carbon‐Based Phenylene Vinylene Conjugated Porous Polymers on TiO2 Hybrid Materials for Artificial Photosynthesis
Authors: García‐Eguizábal Alejandro , Gomez Mendoza Miguel , Barawi Mariam , Collado Laura , Sánchez‐Ruiz Antonio , García Martínez Joaquín C. , Liras Marta , de la Peña O'Shea Victor A.
Published: January 2024

This work examines the role of polymer nanostructuration of phenylene vinylene (PV) conjugated porous polymers (PV‐CPPs) as highly active photocatalysts for both hydrogen production and CO2 photoreduction reactions. It is found that nanostructured PV‐CPP hybrids with TiO2 show a high increase in H2 production being the most active example, the n‐IEP‐20@T‐10 sample with an evolution rate of 3.24 mmol g−1 h−1 (ξ = 1.20%), that is, 8 times higher than that of its non‐nanostructured and 65‐fold higher than TiO2. In contrast, CO2 photoreduction in both nanostructured polymers shows a significant improvement in CH4 production compared with bare TiO2, and a clear change of selectivity toward C2+ products. In particular, C2+/C1 ratios are obtained with n‐IEP‐20‐based hybrids increased by one order of magnitude that obtained for TiO2. The beneficial effect of this synthetic strategy is associated with an increase of the dispersion on nanostructured CPPs over TiO2 leading to an improvement on the surface interaction between them that favors longer‐lived photogenerated carriers in spatially separated redox active sites, which favor the production and selectivity to highly electron demanding products. The use of these nanostructuration strategies opens new opportunities for the production of more processable polymers for different energy technologies.
Integrale Bogenfachwerkbrücke über die A3 am Autobahnkreuz Fürth/Erlangen
Authors: Donner Jacqueline , Feil Angelika , Grassl Hans , Karpa Markus
Published: January 2024

Der sechsstreifige Ausbau der A3 zwischen dem AK Fürth/Erlangen und dem AK Biebelried führte zum Neubau eines Überführungsbauwerks ohne Mittelunterstützung mit 70 m lichter Weite. Als Ergebnis eines Realisierungswettbewerbs wurde ein integrales Bogenfachwerk als Auftaktbauwerk ausgewählt. Die innovative Verknüpfung von Bogen und Fachwerk führte zu einem sehr effizienten und robusten Tragwerk und einer äußerst flachen Überspannung der Autobahn. Bei der Planung wurden alle Aspekte der Nachhaltigkeit berücksichtigt – Wirtschaftlichkeit, Dauerhaftigkeit, Umweltverträglichkeit und Ästhetik. Innovative Details wie eine Bordsteinlinienentwässerung oder eine besondere Gestaltung der Untersicht mit gevouteten Fertigteilen führten zu einem Maximum an Funktionalität und Dauerhaftigkeit in Kombination mit guter Gestaltung. Für diesen Beitrag zur Formenvielfalt im heutigen Brückenbau erhielt das Bauwerk den Deutschen Ingenieurpreis Straße und Verkehr 2023 in der Kategorie Baukultur.
Are you giving men with heart failure the best care?
Authors: Hogan George , Patel Hiten , Patel Nikhil R
Published: January 2024

Heart failure is a leading cause of morbidity and mortality worldwide. Management involves a comprehensive multidisciplinary approach focusing on symptom control, preventing disease progression and improving patients’ quality of life. Significant advances in recent years, including the introduction of combination angiotensin receptor‐neprilysin inhibitors and sodium‐glucose co‐transporter 2 inhibitors, have led to an improvement in long‐term prognosis.
Is removal and destruction of perfluoroalkyl and polyfluoroalkyl substances from wastewater effluent affordable?
Authors: Ling Alison L. , Vermace Rebecca R. , McCabe Andrew J. , Wolohan Kathryn M. , Kyser Scott J.
Published: January 2024

Several jurisdictions are currently evaluating regulatory standards for perfluoroalkyl and polyfluoroalkyl substances (PFAS) in municipal water resource recovery facility (WRRF) effluent. Effective and responsible implementation of PFAS effluent limits should consider the costs and capabilities of currently available technologies, because the costs of meeting WRRF PFAS limits could disproportionally fall to ratepayers. Cost curves were developed for currently available PFAS separation and destruction options, assuming effluent treatment targets near current analytical detection limits. Removing and destroying PFAS from municipal WRRF effluent is estimated to increase costs per household by a factor of between 2 and 210, using Minnesota‐specific data as an example. Estimated costs per household would increase more for residents of smaller communities, averaging 33% of median household income (MHHI) in communities smaller than 1000 people. This exceeds the U.S. Environmental Protection Agency (EPA)‐developed affordability index of 2% of MHHI by a factor of 16. Estimated costs per household to remove and destroy PFAS varied among locations, primarily based on WRRF and community size, median income, rural versus urban, and type of wastewater treatment processes currently used.

Practitioner Points

Required tertiary treatment before WRRF effluent PFAS separation, using currently available technologies, is a significant portion (~40–80%) of estimated costs.

Adding PFAS separation, destruction, and pre‐treatment would make Minnesota wastewater rates unaffordable (defined by EPA affordability guidance) without external funding.

The estimated cost per household is higher for smaller communities and would require substantial external funding to maintain rate affordability.

Design and operating uncertainties remain for full‐scale WRRF retrofits to consistently remove and destroy effluent PFAS with limited full‐scale applications.
Using heart rate variability to develop a predictive model for post‐operative cardiovascular complications following major abdominal surgery: A pilot study
Authors: Koo Chee Hoe , Xue Bai , Yik Vanessa , Seow‐En Isaac , Ong Marcus Eng Hock , Tan Emile Kwong‐Wei
Published: January 2024

Background

Heart Rate Variability (HRV) is a dynamic reflection of heart rhythm regulation by various physiological inputs. HRV deviations have been found to correlate with clinical outcomes in patients under physiological stresses. Perioperative cardiovascular complications occur in up to 5% of adult patients undergoing abdominal surgery and are associated with significantly increased mortality. This pilot study aimed to develop a predictive model for post‐operative cardiovascular complications using HRV parameters for early risk stratification and aid post‐operative clinical decision‐making.

Methods

Adult patients admitted to High Dependency Units after elective major abdominal surgery were recruited. The primary composite outcome was defined as cardiovascular complications within 7 days post‐operatively. ECG monitoring for HRV parameters was conducted at three time points (pre‐operative, immediately post‐operative, and post‐operative day 1) and analyzed based on outcome group and time interactions. Candidate HRV predictors were included in a multivariable logistic regression analysis incorporating a stepwise selection algorithm.

Results

89 patients were included in the analysis, with 8 experiencing cardiovascular complications. Three HRV parameters, when measured immediately post‐operatively and composited with patient age, provided the basis for a predictive model with AUC of 0.980 (95% CI: 0.953, 1.00). The negative predictive value was 1.00 at a statistically optimal predicted probability cut‐off point of 0.16.

Conclusion

Our model holds potential for accelerating clinical decision‐making and aiding in patient triaging post‐operatively, using easily acquired HRV parameters. Risk stratification with our model may enable safe early step‐down care in patients assessed to have a low risk profile of post‐operative cardiovascular complications.
Norm Attaining Elements of the Ball Algebra $$H^\infty (B_N)$$
Authors: Aron Richard M. , Bonet José , Maestre Manuel
Published: January 2024

Let $$B_N$$

B
N

be the Euclidean ball of $${\mathbb {C}}^N$$

C

N

. The space $$H^\infty (B_N)$$

H
∞

(

B
N

)

of bounded holomorphic functions on $$B_N$$

B
N

is known to have a predual, denoted by $$G^\infty (B_N)$$

G
∞

(

B
N

)

. We study the functions in $$H^\infty (B_N)$$

H
∞

(

B
N

)

that attain their norm as elements of the dual of $$G^\infty (B_N)$$

G
∞

(

B
N

)

. We also examine similar questions for the polydisc algebra $$H^\infty ({\mathbb {D}}^N)$$

H
∞

(

D

N

)

and for the space of Dirichlet series $$ {\mathcal {D}}^\infty ({\mathbb {C}}_+).$$

D

∞

(

C
+

)

.