bluuebunny/crossref_metadata_2025_split huggingface dataset:
Exploring of Chemical Profile and Biological Activities of Three Ocimum Species From Comoros Islands: A Combination of In Vitro and In Silico Insights
Authors: Cetiz Mehmet Veysi , Isah Musa , Ak Gunes , Bakar Kassim , Himidi Azali Ahamada , Mohamed Andilyat , Glamočlija Jasmina , Nikolić Filip , Gašic Uroš , Cespedes‐Acuna Carlos L. , Zengin Gokhan 
Published: October 2024

ABSTRACTOcimum species have a great interest in different traditional medicinal systems. This study examined the chemical composition, antioxidant properties, enzyme inhibitory effects, and antibacterial and antifungal activities of the aerial parts of Ocimum gratissimum, Ocimum americanum, and Ocimum basilicum from the Comoros Islands. The extracts were analyzed using high‐performance liquid chromatography‐mass spectrometry (HPLC‐MS) to determine their chemical composition. Antioxidant activity was assessed using 2,2‐Diphenyl‐1‐picrylhydrazyl (DPPH), 2,2′‐Azino‐bis(3‐ethylbenzothiazoline‐6‐sulfonic acid) diammonium salt (ABTS), cupric reducing antioxidant capacity (CUPRAC), ferric reducing antioxidant power (FRAP), chelating ability, and phosphomolybdenum radical scavenging assays. Enzyme inhibitory activities against acetylcholinesterase (AChE), butrylcholinesterase (BChE), tyrosinase, amylase, and glucosidase were evaluated using spectrophotometric methods. Antibacterial and antifungal activities were tested using the broth microdilution method against selected pathogenic microorganisms. The selected enzymes and proteins were evaluated using in silico methods with biomolecules from these plants. In addition, 111 different metabolites were identified in the tested extracts using advanced HPLC/MS techniques. The most significant number of detected compounds were derivatives of hydroxycinnamic acids, followed by flavonoid glycosides and aglycones and derivatives of hydroxybenzoic acids. All three Ocimum species exhibited significant antioxidant activities, O. gratissimum exhibited the best‐reducing abilities in CUPRAC and FRAP assays. In addition, enzyme inhibitory assays revealed that O. americanum had the most potent inhibitory effect on tyrosinase (48.01 ± 3.89 mg kojic acid equivalent [KAE]/g), and amylase (1.08 ± 0.02 mmol acarbose equivalent [ACAE]/g). Antibacterial and antifungal tests demonstrated that the extracts possess broad‐spectrum activity. Molecular docking results showed that compounds exhibited remarkable binding energies with target enzymes and proteins. The molecular dynamics simulations identified chicoric acid with MurE of Staphylococcus aureus complex as the most promising drug candidate. These findings support their traditional medical and nutraceutical uses and suggest possibilities for natural functional applications.
Nanozymes as Antibacterial Agents: New Concerns in Design and Enhancement Strategies
Authors: Yan Xianhang , Li Xiaoqiang , Yu Pengtian , Wang Lijun , Zhao Qingwei 
Published: October 2024

AbstractNanozymes exhibiting natural enzyme‐mimicking catalytic activities as antibacterial agents present several advantages, including high stability, low cost, broad‐spectrum antibacterial activity, ease of preparation and storage, and minimal bacterial resistance. Consequently, they have attracted significant attention in recent years. However, the rapid expansion of antimicrobial nanozyme research has resulted in pioneering reviews that do not comprehensively address emerging concerns and enhancement strategies within this field. This paper first summarizes the factors influencing the intrinsic activity of nanozymes; subsequently, we outline new research considerations for designing antibacterial nanozymes with enhanced functionality and biosafety features such as degradable, imageable, targeted, and bacterial‐binding nanozymes as well as those capable of selectively targeting pathogenic bacteria while sparing normal cells and probiotics. Furthermore, we review novel enhancement strategies involving external physical stimuli (light or ultrasound), the introduction of extrinsic small molecules, and self‐supplying H2O2 to enhance the activity of antibacterial nanozymes under physiological conditions characterized by low concentrations of H2O2 and O2. Additionally, we present non‐redox nanozymes that operate independently of highly toxic reactive oxygen species (ROS) alongside those designed to combat less common pathogenic bacteria. Finally, we discuss current issues, challenges faced in the field, and future prospects for antibacterial nanozymes.
Noncanonical Functions of Ketosynthase Domains in Type I Polyketide Synthases
Authors: Zhao Yuqiong , Zhang Wenyu , Liu Wen , Tang Zhijun 
Published: October 2024

AbstractModular type I polyketide synthases (PKSs) are remarkable molecular machines that can synthesize structurally complex polyketide natural products with a wide range of biological activities. In these molecular machines, ketosynthase (KS) domains play a central role, typically by catalyzing decarboxylative Claisen condensation for polyketide chain extension. Noncanonical KS domains with catalytic functions rather than Claisen condensation have increasingly been evidenced, further demonstrating the capability of type I PKSs for structural diversity. This review provides an overview of the reactions involving unusual KS activities, including PKS priming, acyl transfer, Dieckmann condensation, Michael addition, aldol‐lactonization bicyclization, C−N bond formation and decarbonylation. Insights into these reactions can deepen the understanding of PKS‐based assembly line chemistry and guide the efforts for rational engineering of polyketide‐related molecules.
Dynamic Nanostructure‐Based DNA Logic Gates for Cancer Diagnosis and Therapy
Authors: Bi Shiyi , Yang Ruowen , Ju Huangxian , Liu Ying 
Published: October 2024

AbstractDNA logic gates with dynamic nanostructures have made a profound impact on cancer diagnosis and treatment. Through programming the dynamic structure changes of DNA nanodevices, precise molecular recognition with signal amplification and smart therapeutic strategies have been reported. This enhances the specificity and sensitivity of cancer theranostics, and improves diagnosis precision and treatment outcomes. This review explores the basic components of dynamic DNA nanostructures and corresponding DNA logic gates, as well as their applications for cancer diagnosis and therapies. The dynamic DNA nanostructures would contribute to cancer early detection and personalized treatment.
Neonatal ascites, leading to the diagnosis of congenital dengue with plasma leakage
Authors: Bin Sakviseth , Im Sethikar 
Published: October 2024

Key Clinical MessageAlthough Cambodia is a dengue‐endemic country, mother‐to‐child transmission of dengue virus has yet to be documented. We report a rare case for congenital dengue diagnosed by RT‐PCR in a 4‐day‐old neonate with ascites. The neonate was initially treated for suspected perinatal infection. The management was supportive.
Intermittent spontaneous CSF rhinorrhea exacerbated by hormonal fluctuations associated with menstrual cycles
Authors: Bhat Shriya P. , Wyll Allison , Bhatki Amol 
Published: October 2024

Key Clinical MessageThis case underscores the importance of recognizing the potential link between hormonal fluctuations during the menstrual cycle and idiopathic intracranial hypertension (IIH), which could lead to spontaneous cerebrospinal fluid (CSF) rhinorrhea. Eliciting a history of intermittent clear rhinorrhea with the onset of menstrual cycle if presenting with menstrual migraines could allow for a more prompt diagnosis and treatment of IIH and CSF leak. Early diagnosis and intervention are crucial to prevent serious complications.
Combining the Nonnatural Activity of Lipase and Electrocatalysis in One Pot: Sustainable and Regioselective Synthesis of C‐3 Alkylated Oxindoles
Authors: Singh Kirti , Tyagi Vikas 
Published: October 2024

AbstractIn this study, we report an environment‐friendly protocol by integrating the nonnatural catalytic activity of lipase with electrocatalysis for synthesizing C‐3 alkylated oxindoles, which are part of many natural and pharmaceuticals products. Gratifyingly, Candida antarctica lipase B (CALB) is found to be highly active and regioselective for catalyzing the nonnatural C‐3 alkylation reaction at indole when combined with an electrochemical C‐2 oxidation process in the same vessels. Further, the generality and feasibility of the developed protocol are shown by employing several functional groups on the indole moiety and obtaining the desired products in moderate to good yield. Besides, the control experiments are set up along with the molecular docking studies to substantiate the role of the active site of Candida antarctica lipase B (CALB) in carrying out the regioselective C‐3 alkylation reaction. In addition, control experiments and cyclic voltammetry are performed to get insight into the electrochemical C‐2 oxidation process and as a result, a plausible mechanism for the integrated process is presented.
CO2 Reduction by Transition‐Metal Complex Systems: Effect of Hydrogen Bonding on the Second Coordination Sphere
Authors: Liang Xiang‐Ming , Ruan Zhi‐Jun , Guo Gui‐Quan , Lin Jun‐Qi , Zhong Di‐Chang 
Published: October 2024

AbstractHomogeneous electrocatalysts typified by transition‐metal complex show transcendent potency in efficient energy catalysis through molecular design. For example, metal complexes with elaborate design performed wonderful activity and selectivity for electrocatalytic CO2 reduction. Primary coordination sphere of metal complexes plays a key role in regulating its intrinsic redox properties and catalytic activity. However, the overall reduction efficiency of CO2 is also bound up with the substrate activation process. Transition‐metal complexes are hoped to exhibit reasonable redox potential, reactive activity, and stability, while binding and activating CO2 molecules to achieve efficient CO2 reduction. Construction of second coordination sphere, especially hydrogen‐bonding network of transition‐metal complexes, is reported to be the “kill two birds with one stone” strategy to realize efficient CO2 reduction catalysis via systematic catalyst properties modulation and substrate activation. Herein, we present recent progress on the construction of hydrogen‐bonding network in the second coordination sphere of metal complexes by ligand modification or the introduction of exogenous organic ligand, and the resulted productive enhancement of the catalytic performance of metal complexes by the improvement of adsorption capacity and activation of CO2, proton transfer rate, and stability of reaction intermediates, and so forth.
High‐Entropy‐Stabilized Platinum Diborides for Poison‐Resistant Catalysis
Authors: Rosenberg Abraham A. , Li Juncheng , Zhang Yiren , Doane Joseph T. , Rice William , Wang Ting , Yeung Michael T. 
Published: October 2024

AbstractAlloying and solid‐solution formation is a powerful technique that enhances and adds properties through elemental mixing, but unfortunately, some elements simply cannot mix as their chemical nature prevents a thermodynamically stable structure. For example, the inherent nobility of platinum group metals does not favor bond formation and precludes their incorporation into higher (boron‐rich) metal borides. However, we demonstrate that when using five or more constituents, the higher mixing entropy will overcome these chemical limitations and form a stable high‐entropy alloy, demonstrating the formation of new compounds with substituents that are seemingly impossible with a traditional metal alloying approach. The high‐entropy boride (HEB) Al0.2Nb0.2Pt0.2Ta0.2Ti0.2B2 was synthesized, where platinum was forced to occupy a 12‐coordinate site, sandwiched between honeycomb borophene sheets. In addition to the unusual coordination, the boron serves as a poison panacea. Pure platinum is strongly susceptible to sulfur poisoning by adsorption, rendering a platinum catalyst ineffective. Boron is known to be resistant to sulfur poisoning. The boron sheets present in the HEB shield the platinum from sulfur while maintaining high catalytic activity. This is confirmed with the facile hydrogenation of thiol‐containing nitro compounds, where the HEB resists sulfur poisoning while retaining its high catalytic activity.
Insights Into Electrocatalytic Hydrogenation of Furfural on Nanoparticulate Pd/C Under Acidic Conditions
Authors: Maselj Nik , Jovanovski Vasko , Trputec Jan , Šala Martin , Mervič Kristina , Hodnik Nejc , Jovanovič Primož 
Published: October 2024

AbstractIn this work, we present an insight into the mechanism of electrochemical hydrogenation of furfural on carbon supported palladium nanoparticles. By directly coupling electrochemistry with mass spectrometry, we were able to, for the first time, deconvolute the hydrogen evolution reaction and electrochemical hydrogenation by measuring the mass signal for hydrogen and 2‐methylfuran. This approach also allowed us to extract the Tafel slopes for each reaction and get insights into mechanisms. The results indicate that the hydrogenation occurs by a Langmuir–Hinshelwood type process rather than by proton‐coupled electron transfer. Further findings recognize the blocking character of furfuryl alcohol (FA) where the latter or one of its intermediates blocks the electrochemical hydrogenation. Additionally, FA is shown to be a precursor for 2‐methyl furan formation. Accordingly, specific guidelines towards improvement of reaction performance are suggested.
ZIF‐67 Derived Cobalt Catalysts for the Hydroformylation of Liquid Olefins
Authors: Almeida Leandro D. , Patiño Alejandra R. , Cerrillo Jose L. , Telalovic Selvedin , Garzon‐Tovar Luis , Gascon Jorge 
Published: October 2024

AbstractIn this work, we described a general monometallic cobalt heterogeneous catalyst for the hydroformylation of olefins, achieving good yields and recyclability up to five times with no loss in catalytic activity. These catalysts were prepared through the pyrolysis of the well‐defined metal–organic framework ZIF‐67. The addition of steam during the pyrolysis did not affect the final phase composition of the cobalt particles; nonetheless, it resulted in an increase of the cobalt particle size and the partial removal of the carbonaceous matrix. The materials were extensively characterized by several techniques, and it was observed that the N‐doped carbon matrix played a crucial role in terms of activity and stability. Different liquid olefins, including internal, terminal, and cyclic were successfully tested in our hydroformylation protocol. Aldehydes yields of 48%–77% for different liquid olefins were achieved with the optimal catalyst. No leaching of the active sites was observed over five catalytic cycles. The high stability of the catalyst is attributed to the presence of stabilizing nitrogen atoms bearing the cobalt sites.
Scenario Design for the Evaluation of Human–Machine Interaction in Modular Process Plants
Authors: Miesen Felix , Lorenz Julius , Klose Anselm , Pelzer Florian , Narciss Susanne , Urbas Leon 
Published: October 2024

AbstractOperators in modular process plants face new demands due to features like increasing automation and digitalization combined with an architecture allowing for reconfigurations in short time spans. However, operators must be able to master process control tasks at all times. For research purposes on topics like supporting operators in their performance in process control of modular process plants, this article aims at developing scenarios of such plants. Based on three conceptual levels describing the relation of chemical processes and their modularized realization and a neutralization process as use case, four scenarios were developed. Having the common task to increase the throughput, the scenarios differ in terms of complexity and constraints that need to be considered for process control.
Proton exchange membrane‐based electrocatalytic systems for hydrogen production
Authors: Zhou Yangyang , Zhong Hongjing , Chen Shanhu , Wen Guobin , Shen Liang , Wang Yanyong , Chen Ru , Tao Li , Wang Shuangyin 
Published: October 2024

AbstractHydrogen energy from electrocatalysis driven by sustainable energy has emerged as a solution against the background of carbon neutrality. Proton exchange membrane (PEM)‐based electrocatalytic systems represent a promising technology for hydrogen production, which is equipped to combine efficiently with intermittent electricity from renewable energy sources. In this review, PEM‐based electrocatalytic systems for H2 production are summarized systematically from low to high operating temperature systems. When the operating temperature is below 130°C, the representative device is a PEM water electrolyzer; its core components and respective functions, research status, and design strategies of key materials especially in electrocatalysts are presented and discussed. However, strong acidity, highly oxidative operating conditions, and the sluggish kinetics of the anode reaction of PEM water electrolyzers have limited their further development and shifted our attention to higher operating temperature PEM systems. Increasing the temperature of PEM‐based electrocatalytic systems can cause an increase in current density, accelerate reaction kinetics and gas transport and reduce the ohmic value, activation losses, ΔGH*, and power consumption. Moreover, further increasing the operating temperature (120–300°C) of PEM‐based devices endows various hydrogen carriers (e.g., methanol, ethanol, and ammonia) with electrolysis, offering a new opportunity to produce hydrogen using PEM‐based electrocatalytic systems. Finally, several future directions and prospects for developing PEM‐based electrocatalytic systems for H2 production are proposed through devoting more efforts to the key components of devices and reduction of costs.
Progress and prospect of flexible MXene‐based energy storage
Authors: Yuan Hongxin , Hua Jianxin , Wei Wei , Zhang Miao , Hao Yue , Chang Jingjing 
Published: October 2024

AbstractThe growing need for flexible and wearable electronics, such as smartwatches and foldable displays, highlights the shortcomings of traditional energy storage methods. In response, scientists are developing compact, flexible, and foldable energy devices to overcome these challenges. MXenes—a family of two‐dimensional nanomaterials—are a promising solution because of their unique properties, including a large surface area, excellent electrical conductivity, numerous functional groups, and distinctive layered structures. These attributes make MXenes attractive options for flexible energy storage. This paper reviews recent advances in using flexible MXene‐based materials for flexible Li−S batteries, metal‐ion batteries (Zn and Na), and supercapacitors. The development of MXene‐based composites is explored, with a detailed electrochemical performance analysis of various flexible devices. The review addresses significant challenges and outlines strategic objectives for advancing robust and flexible MXene‐based energy storage devices.
From Double‐Stranded Helicates to Abiotic Double Helical Supramolecular Assemblies
Authors: Koehler Victor 
Published: October 2024

AbstractThe folding of oligomeric strands is the method that nature has selected to generate ordered assemblies presenting spectacular functions. In the purpose to mimic these biomacromolecules and extend their properties and functions, chemists make important efforts to prepare artificial secondary, tertiary, and even quarternary structures based on folded abiotic backbones. A large variety of oligomers and polymers, encoded with chemical informations, were designed, synthesized and characterized, and the establishment of non‐covalent interactions lead to complex and functional supramolecular architectures resulting from a spontaneous self‐assembly process. The association of complementary molecular strands into double helical structures is a common structural pattern of nucleic acids and proteins, so the synthesis of bio‐inspired double helices has emerged as an important subject. In recent years, a number of synthetic oligomers have been reported to form stable double helices and it was shown that the equilibrium between single and double helices can be controlled via different stimuli like the modification of the solvent or the temperature. This kind of structure presents highly interesting functions, such as molecular recognition within the cavity of double helices, and some other potential applications will emerge in the future.
Syn vs. Anti? What Controls Addition Stereochemistry in Chlorolactonization
Authors: Dzurka Camelio Emily R. , Maday Mitchell , Sarkar Aritra , Jackson James E. , Borhan Babak 
Published: October 2024

AbstractThe stereochemistry of the uncatalyzed chlorolactonization of 4‐phenylpent‐4‐enoic acid at room temperature was examined to probe the reaction's intrinsic diastereoselectivities as a function of chlorenium ion donor, solvent polarity, and reactant concentration ranges. Kinetic studies using Variable Time Normalization Analysis (VTNA) revealed differing reaction orders for the syn and anti alkene addition processes. Aided and illustrated by quantum chemical modeling, this detailed mechanistic analysis of the substrate's intrinsic chlorolactonization reactions points to concerted AdE3‐type paths for both syn and anti additions. By illuminating the factors selecting for syn‐ vs anti‐addition paths, the results provide key reference points for future studies of stereocontrol in halofunctionalization reactions.
Physicochemical Analysis of Cu(II)‐Driven Electrochemical CO2 Reduction and its Competition with Proton Reduction
Authors: Samim Akhter Sk , Srivastava Diship , Mishra Aman , Patra Niladri , Kumar Pankaj , Kumar Padhi Sumanta 
Published: October 2024

AbstractThe reduction of CO2 has become a key role in reducing greenhouse gas emissions in efforts to search for long‐term responses to climate change. We report a couple of CO2‐reducing molecular catalysts based on earth‐abundant copper complexes. These are [Cu(DPA)(PyNAP)] (1) and [Cu(DPA)(PyQl)] (2) (where, DPA=pyridine‐2,6‐dicarboxylate, PyNAP=2‐(pyridin‐2‐yl)‐1,8‐naphthyridine, and PyQl=2‐(pyridin‐2‐yl)quinoline). The copper metal‐catalysed 2‐electron reduction of CO2 to CO in the presence of 2‐protons is challenging. These catalysts exhibit the production of CO gas in DMF/water mixtures, achieving an impressive Faradaic efficiency of 84 % and 72 % for complex 1 and 2 at −1.7 V vs. SCE, respectively, for selective CO2 reduction. The production of H2 due to 2H++2e− was also observed as a byproduct through the competitive proton reduction reaction. This was cross‐verified by online gas and mass analysis. A comprehensive series of electrochemical experiments have substantiated the homogeneous behaviour exhibited by these molecular electrocatalysts. Our investigations confirmed the stability of the electrocatalysts under the electrocatalytic conditions. The mechanistic pathways were proposed to work with the EECC and ECEC (E: electrochemical and C: chemical) mechanisms. A CO2 insertion into an in‐situ generated hydride from the Cu‐center generates CO through the favourable path. This critical path kinetically favors excess Faradaic efficiency in 1 than 2, which agrees with the computational investigation.