bluuebunny/crossref_metadata_2025 huggingface dataset:
A salt bridge of the C‐terminal carboxyl group regulates PHPT1 substrate affinity and catalytic activity
Authors: Zavala Erik , Dansereau Stephen , Burke Michael J. , Lipchock James M. , Maschietto Federica , Batista Victor , Loria J. Patrick
Published: May 2024

PHPT1 is a histidine phosphatase that modulates signaling in eukaryotes through its catalytic activity. Here, we present an analysis of the structure and dynamics of PHPT1 through a combination of solution NMR, molecular dynamics, and biochemical experiments. We identify a salt bridge formed between the R78 guanidinium moiety and the C‐terminal carboxyl group on Y125 that is critical for ligand binding. Disruption of the salt bridge by appending a glycine residue at the C‐terminus (G126) leads to a decrease in catalytic activity and binding affinity for the pseudo substrate, para‐nitrophenylphosphate (pNPP), as well as the active site inhibitor, phenylphosphonic acid (PPA). We show through NMR chemical shift, 15N relaxation measurements, and analysis of molecular dynamics trajectories, that removal of this salt bridge results in an active site that is altered both structurally and dynamically thereby significantly impacting enzymatic function and confirming the importance of this electrostatic interaction.
Reconstitution and characterization of BRAF in complex with 14‐3‐3 and KRAS4B on nanodiscs
Authors: Liu Ningdi F. , Enomoto Masahiro , Marshall Christopher B. , Ikura Mitsuhiko
Published: May 2024

RAF kinases are key components of the RAS‐MAPK signaling pathway, which drives cell growth and is frequently overactivated in cancer. Upstream signaling activates the small GTPase RAS, which recruits RAF to the cell membrane, driving a transition of the latter from an auto‐inhibited monomeric conformation to an active dimer. Despite recent progress, mechanistic details underlying RAF activation remain unclear, particularly the role of RAS and the membrane in mediating this conformational rearrangement of RAF together with 14‐3‐3 to permit RAF kinase domain dimerization. Here, we reconstituted an active complex of dimeric BRAF, a 14‐3‐3 dimer and two KRAS4B on a nanodisc bilayer and verified that its assembly is GTP‐dependent. Biolayer interferometry (BLI) was used to compare the binding affinities of monomeric versus dimeric full‐length BRAF:14‐3‐3 complexes for KRAS4B‐conjugated nanodiscs (RAS‐ND) and to investigate the effects of membrane lipid composition and spatial density of KRAS4B on binding. 1,2‐Dioleoyl‐sn‐glycero‐3‐phospho‐L‐serine (DOPS) and higher KRAS4B density enhanced the interaction of BRAF:14‐3‐3 with RAS‐ND to different degrees depending on BRAF oligomeric state. We utilized our reconstituted system to dissect the effects of KRAS4B and the membrane on the kinase activity of monomeric and dimeric BRAF:14‐3‐3 complexes, finding that KRAS4B or nanodiscs alone were insufficient to stimulate activity, whereas RAS‐ND increased activity of both states of BRAF. The reconstituted assembly of full‐length BRAF with 14‐3‐3 and KRAS on a cell‐free, defined lipid bilayer offers a more holistic biophysical perspective to probe regulation of this multimeric signaling complex at the membrane surface.
Characterization of a novel format scFv×VHH single‐chain biparatopic antibody against metal binding protein MtsA
Authors: Asano Risa , Takeuchi Miyu , Nakakido Makoto , Ito Sho , Aikawa Chihiro , Yokoyama Takeshi , Senoo Akinobu , Ueno Go , Nagatoishi Satoru , Tanaka Yoshikazu , Nakagawa Ichiro , Tsumoto Kouhei
Published: May 2024

Biparatopic antibodies (bpAbs) are engineered antibodies that bind to multiple different epitopes within the same antigens. bpAbs comprise diverse formats, including fragment‐based formats, and choosing the appropriate molecular format for a desired function against a target molecule is a challenging task. Moreover, optimizing the design of constructs requires selecting appropriate antibody modalities and adjusting linker length for individual bpAbs. Therefore, it is crucial to understand the characteristics of bpAbs at the molecular level. In this study, we first obtained single‐chain variable fragments and camelid heavy‐chain variable domains targeting distinct epitopes of the metal binding protein MtsA and then developed a novel format single‐chain bpAb connecting these fragment antibodies with various linkers. The physicochemical properties, binding activities, complex formation states with antigen, and functions of the bpAb were analyzed using multiple approaches. Notably, we found that the assembly state of the complexes was controlled by a linker and that longer linkers tended to form more compact complexes. These observations provide detailed molecular information that should be considered in the design of bpAbs.
Structural studies of intrinsically disordered MLL‐fusion protein AF9 in complex with peptidomimetic inhibitors
Authors: Yang Yuting , Ahmad Ejaz , Premkumar Vidhya , Liu Alicen , Ashikur Rahman S. M. , Nikolovska‐Coleska Zaneta
Published: May 2024

AF9 (MLLT3) and its paralog ENL(MLLT1) are members of the YEATS family of proteins with important role in transcriptional and epigenetic regulatory complexes. These proteins are two common MLL fusion partners in MLL‐rearranged leukemias. The oncofusion proteins MLL‐AF9/ENL recruit multiple binding partners, including the histone methyltransferase DOT1L, leading to aberrant transcriptional activation and enhancing the expression of a characteristic set of genes that drive leukemogenesis. The interaction between AF9 and DOT1L is mediated by an intrinsically disordered C‐terminal ANC1 homology domain (AHD) in AF9, which undergoes folding upon binding of DOT1L and other partner proteins. We have recently reported peptidomimetics that disrupt the recruitment of DOT1L by AF9 and ENL, providing a proof‐of‐concept for targeting AHD and assessing its druggability. Intrinsically disordered proteins, such as AF9 AHD, are difficult to study and characterize experimentally on a structural level. In this study, we present a successful protein engineering strategy to facilitate structural investigation of the intrinsically disordered AF9 AHD domain in complex with peptidomimetic inhibitors by using maltose binding protein (MBP) as a crystallization chaperone connected with linkers of varying flexibility and length. The strategic incorporation of disulfide bonds provided diffraction‐quality crystals of the two disulfide‐bridged MBP–AF9 AHD fusion proteins in complex with the peptidomimetics. These successfully determined first series of 2.1–2.6 Å crystal complex structures provide high‐resolution insights into the interactions between AHD and its inhibitors, shedding light on the role of AHD in recruiting various binding partner proteins. We show that the overall complex structures closely resemble the reported NMR structure of AF9 AHD/DOT1L with notable difference in the conformation of the β‐hairpin region, stabilized through conserved hydrogen bonds network. These first series of AF9 AHD/peptidomimetics complex structures are providing insights of the protein–inhibitor interactions and will facilitate further development of novel inhibitors targeting the AF9/ENL AHD domain.
Isolation of anthraquinone derivatives from Rubia cordifolia (Rubiaceae) and their bioactivities against plant pathogenic microorganisms
Authors: Wang Wenhao , Guo Yifei , Xu Jialu , Zhang Hao , Ma Zhiqing , Wu Hua
Published: May 2024

BACKGROUND

The discovery of antimicrobial ingredients from natural products could be an effective way to create novel fungicides. Rubia cordifolia L., a traditional Chinese herb, may have antimicrobial effects on plant pathogens according to our previous screening study.

RESULTS

Rubia cordifolia L. extracts had moderate inhibitory effects on apple Valsa canker (Valsa mali) and tomato grey mould (Botrytis cinerea) at a concentration of 10 mg mL−1. With the use of bioguided isolation methods, eight compounds (1–8) were obtained, including the new compound 2,2,6‐trimethyl‐6‐(4‐methylphenyl)‐tetrahydropyrano‐ 3‐ol (7), and seven quinone derivatives. Two compounds, mollugin (1) and 1,3,6‐trihydroxy‐2‐methylanthraquinone (6), were found to exhibit outstanding antifungal activities against V. mali and Phytophthora capsici Leon. The half maximal effective concentration (EC50) of compound 1 and compound 6 against V. mali were 79.08 and 81.78 μg mL−1, respectively, and the EC50 of compound 6 against P. capsici was 4.86 μg mL−1. Compound 1 also showed excellent activity against tobacco mosaic virus (TMV). The inactive, inductive, protective and curative activities against TMV were 84.29%, 83.38%, 86.81%, and 60.02%, respectively, at a concentration of 500 μg mL−1, which were all close to or greater than that of the positive control (100 μg mL−1 chitosan oligosaccharide, COS).

CONCLUSION

Mollugin and 1,3,6‐trihydroxy‐2‐methylanthraquinone are potentially valuable active compounds that lay a foundation for research on botanical fungicide products derived from R. cordifolia L. and provide lead structures for quinone derivative synthesis and structural modification. © 2024 Society of Chemical Industry.
Investigating the Application and Impact of Laser Etching Technology in the Fabrication of Solar Cells
Authors: Wang Zhao , Cheng Guanggui , Wang Zigang , Wu Kuiyi , Chen Daming , Chen Yifeng , Yin Li , Liu Haixia , Yuan Ningyi , Gao Jifan , Ding Jianning
Published: May 2024

The most crucial initial step in the metallization process of electroplating is the local contact openings in dielectric layers. In this article, an ultraviolet picosecond laser (UV‐ps), is used to open the front and back dielectric layer of the precursor of n‐TOPCon solar cells. By changing the laser parameters and spot overlap rate, the surface morphology of laser etching under different conditions is obtained and characterized by optical microscope and scanning electron microscope. The results indicate that there are three separate laser shock zones in the dielectric layer under the action of Gaussian light spot, and the corresponding ablation mechanisms are proposed. The longitudinal distribution of B element is characterized by secondary ion mass spectrometry to explore the effect of laser on its pn junction. In addition, the electrical characterization of lifetime photoluminescence is measured and calibrated using WCT120, and this indicates that the majority of the amorphous silicon is recrystallized when applying a fast firing oven process, and this hence improve the minority carrier lifetime and implied open‐circuit voltage. The laser damage to the emitter at the laser‐ablated regions is investigated using the emitter saturation current density, J0laser extracted by WCT120.
Therapeutic effects of treat and repair strategy in pediatric patients with pulmonary arterial hypertension and simple congenital heart defects
Authors: Wang Xiaofeng , Wang Shilin , Lu Zhongyuan , Wang Wenlong , Wang Xu
Published: May 2024

Surgical indications for patients with pulmonary arterial hypertension (PAH) and congenital heart defects are controversial. The treat and repair strategy has demonstrated efficacy in adult populations, but there have been no studies on pediatric patients. This study included pediatric patients with PAH and simple congenital heart defects who underwent corrective repair between 2012 and 2021. According to the preoperative treatment strategies, the patients were divided into a regular strategy group (Group 1) and a treat‐and‐repair strategy group (Group 2). Postoperative recovery and follow‐up results were compared between the two groups. A total of 33 patients were included in this study. Group 1 consisted of 19 patients, whereas Group 2 consisted of 14 patients. The pulmonary vascular resistance index in Group 2 was higher than that in Group 1 (10.9 ± 4.1 vs. 8.2 ± 1.6 WU, p = 0.031). There were no differences in postoperative recovery between the two groups (p > 0.05). During follow‐up, five patients were lost (three in Group 1 and two in Group 2). The median follow‐up period was 59 months. One patient died in Group 1, and two patients died in Group 2. There was no significant difference in the survival curve (p = 0.39). At the last follow‐up, another seven patients had experienced a non‐low‐risk condition, with a total of three non‐low‐risk patients in Group 1 and seven in Group 2, including one patient in each group who had a history of ICU admission. According to the ROC curve, a preoperative PVRi <8.2 WU×m2 can predict postoperative persistent low‐risk state, PVRi <5.2 WU×m2 can avoid postoperative death and/or ICU administration. In pediatric patients with PAH and simple congenital heart defects, the treat and repair strategies may provide surgery opportunities, PVRi should be <8 WU×m2, and <5.2 WU×m2 is the best choice.
Adaptive neural network‐based security asynchronous control for uncertain Markov jump power systems with dead zone under DoS attack
Authors: Dong Shanling , Liu Enjun , Wang Bo , Liu Meiqin , Chen Guanrong
Published: May 2024

The article deals with the security control stabilization problem of uncertain Markov jump power systems with input dead zone under stochastic denial‐of‐service (DoS) attack. DoS attack is modeled as a discrete‐time Markov process. Dual hidden Markov models are respectively used to detect the modes of the original power systems and the one under DoS attack. Based on the detected modes and neural networks (NNs), adaptive NN‐based security asynchronous control strategies are proposed, where both state feedback and output feedback are studied simultaneously. With the developed control laws, all trajectories of the closed‐loop systems are bounded stable in the stochastic setting. Simulation results demonstrate the correctness and usefulness of the proposed techniques.
Fluvial biogeomorphological feedbacks from plant traits to the landscape: Lessons from selected French rivers in line with A.M. Gurnell's influential contribution
Authors: Corenblit Dov , Steiger Johannes
Published: May 2024

Research in fluvial biogeomorphology largely aims to promote our understanding of the interactions between riparian vegetation and fluvial morphodynamics within riverine ecosystems. Starting at the end of the last century, Angela M. Gurnell has made a major contribution to fluvial geomorphology by considering water flow and sediment transport in combinaton with riparian and later also aquatic vegetation and thus significantly promoting the fluvial biogeomorphological approach from its early days until today. The objective of the present paper is to present a set of studies and results obtained over the last 20 years mainly by the authors and many collaborators, including Angela M. Gurnell, on a panel of French rivers: the Tech, Garonne, Isère and Allier. In particular, feedback mechanisms between fluvial morphodynamics and riparian vegetation dynamics were investigated directly in the field and by using high‐resolution remote sensor systems at the scale of individual plants, populations, communities and landscapes as well as during semi‐controlled ex‐situ experiments at the scale of individual plants. Collectively, the authors' research conducted over the past 20 years has helped to elucidate some key aspects of the feedback dynamics between the lowest and highest levels of the riparian ecosystem organization. This article reviews and discusses those key aspects. The gradually obtained results have contributed to a better understanding and quantification of feedback between river morphodynamics and vegetation at nested spatiotemporal scales, from plant species traits to the riverine landscape. Furthermore, the biogeomorphological approach advocated for more than 20 years now has clearly facilitated the extension of the discipline of geomorphology to ecology in general and evolutionary ecology in particular and thus contributed to a more integrative vision of earth surface processes.
Forecasting sustainable development goals scores by 2030 using machine learning models
Authors: Chenary Kimia , Pirian Kalat Omid , Sharifi Ayyoob
Published: May 2024

The Sustainable Development Goals (SDGs) set by the United Nations are a worldwide appeal to eliminate poverty, preserve the environment, address climate change, and guarantee that everyone experiences peace and prosperity by 2030. These 17 goals cover various global issues concerning health, education, inequality, environmental decline, and climate change. Several investigations have been carried out to track advancements toward these goals. However, there is limited research on forecasting SDG scores. This research aims to forecast SDG scores for global regions by 2030 using ARIMAX and LR (Linear Regression) smoothed by HW (Holt‐Winters') multiplicative technique. To enhance model performance, we used predictors identified from the SDGs that are more likely to be influenced by Artificial Intelligence (AI) in the future. The forecast results for 2030 show that “OECD countries” (80) (with a 2.8% change) and “Eastern Europe and Central Asia” (74) (with a 2.37% change) are expected to achieve the highest SDG scores. “Latin America and the Caribbean” (73) (with a 4.17% change), “East and South Asia” (69) (with a 2.64% change), “Middle East and North Africa” (68) (with a 2.32% change), and “Sub‐Saharan Africa” (56) (with a 7.2% change) will display lower levels of SDG achievement, respectively.
Does industrial sustainable development policy act as a booster for urban economic growth? Evidence from China's eco‐industrial parks
Authors: Wu Jianxian , Nie Xin , Wang Han
Published: May 2024

Eco‐industrial parks (EIPs), which reduce pollution and transform the industrial sector to be more environmentally benign, represent the industrial sustainable development policy. However, little research has concentrated on its economic effects. We explore the impacts of 93 national demonstration EIPs on urban economic development using time‐varying difference‐in‐difference, based on panel data from 330 Chinese cities from 1995 to 2018. We show that EIPs have contributed to an economic growth range between 7.47% and 7.61% in pilot cities, with robustness considering price deflators and alternative satellite data on night lights. Structure, technological, and scale effects help explain the mechanisms. Further estimates show that EIPs have had mixed success in addressing the resource curse, where they only alleviate the curse for growing resource‐based cities. We argue that the industrial sustainable development policy not only conveys significant economic benefits but also holds the potential to address the resource curse.
Random effects models of tumour growth for investigating interval breast cancer
Authors: Orsini Letizia , Czene Kamila , Humphreys Keith
Published: May 2024

In Nordic countries and across Europe, breast cancer screening participation is high. However, a significant number of breast cancer cases are still diagnosed due to symptoms between screening rounds, termed “interval cancers”. Radiologists use the interval cancer proportion as a proxy for the screening false negative rate (ie, 1‐sensitivity). Our objective is to enhance our understanding of interval cancers by applying continuous tumour growth models to data from a study involving incident invasive breast cancer cases. Building upon previous findings regarding stationary distributions of tumour size and growth rate distributions in non‐screened populations, we develop an analytical expression for the proportion of interval breast cancer cases among regularly screened women. Our approach avoids relying on estimated background cancer rates. We make specific parametric assumptions concerning tumour growth and detection processes (screening or symptoms), but our framework easily accommodates alternative assumptions. We also show how our developed analytical expression for the proportion of interval breast cancers within a screened population can be incorporated into an approach for fitting tumour growth models to incident case data. We fit a model on 3493 cases diagnosed in Sweden between 2001 and 2008. Our methodology allows us to estimate the distribution of tumour sizes at the most recent screening for interval cancers. Importantly, we find that our model‐based expected incidence of interval breast cancers aligns closely with observed patterns in our study and in a large Nordic screening cohort. Finally, we evaluate the association between screening interval length and the interval cancer proportion. Our analytical expression represents a useful tool for gaining insights into the performance of population‐based breast cancer screening programs.
The Suppressive Effect of Novel Hydrazones‐Tethered Imidazoles in HCT‐116 and HT‐29 Colorectal Cancer Cells: Synthesis, Biological Activity and Molecular Modeling Studies
Authors: Kekeçmuhammed Hüseyin , Tapera Michael , Şahin Kader , Öztürk Sever Beyza , Anber Anber M. , Bora Rıfat Emin , Avşar Timuçin , Kılıç Türker , Günger Ezgi , Sarıpınar Emin , Coker‐Gurkan Ajda , Durdağı Serdar
Published: May 2024

A series of hybrid compounds containing both the imidazole ring and the hydrazone moiety have been synthesized. Synthesized compounds were characterized by various spectral techniques, including FT‐IR,1H‐NMR,13C‐NMR, and HRMS. The compounds were evaluated for their antiproliferative activities on colorectal cancer cells HCT‐116 and HT‐29 in a time‐dependent manner. Among them, some compounds exhibited remarkable anti‐cancer activity with a less cytotoxic effect on non‐cancerous cell lines, especiallyHRK‐2with IC50value of 1.35±0.18 μM in HCT‐116 cells andHRK‐5with IC50value of 2.67±0.61 μM in HT‐29 cells. Investigations of colon cancer cell death were performed, and the most active compounds were found to trigger cell deathvianuclear localization and induce S phase arrest of the colon cancer cell. Moreover, molecular modeling studies for the synthesized compounds was performed to predict their binding affinities toward the active site of BCL‐2. The findings of the molecular modeling investigations were highly consistent with those of the cytotoxicity results.
Impacts of Aramid Fiber (PPTA), Glass Wool (GW), Aluminum (Al), and Silicon Carbide (SiC) Particles on Mechanical Behavior of Epoxy Hybrid Composites and their Morphological Investigation
Authors: Ahmed Rajib , Hasan Mahbub , Sheikh Rezaul Karim , Nayeem Faruqui A.
Published: May 2024

Particle‐reinforced polymer composites have figured prominently in technological appliances owing to their high mechanical modulus and strength. Due to the obvious demand for lighter but more resilient composites to substitute heavy metal parts, several investigations have been made into particle‐based composites. The current research investigates the impact of reinforcing aramid fiber (PPTA), glass wool (GW), aluminum (Al), and silicon carbide (SiC) powder into an epoxy matrix on aspects of mechanical and morphological characteristics. Hand lay‐up technology was performed to manufacture composites at five different degrees of reinforcement loading (5, 10, 20, 30, and 40 wt. %). SEM and optical microscopes were used for microstructural investigation in order to evaluate the cohesion and dispersion of the reinforcing particles across the matrix phase of the hybrid composites. The elongation at break, flexural strength, flexural modulus, and hardness of epoxy‐PPTA‐GW−Al‐SiC hybrid composites improved, whereas the tensile strength and impact strength decreased from 5 wt. % to 40 wt. % loading. Among fabricated hybrid composite compositions, the morphological and mechanical characteristics obtained at 40 wt. % PPTA, GW, Al, and SiC powder loading are the best among all others.
Triphenylamine‐Supported Benzoquinone Polymer as High Performance Cathode for Lithium‐Ion Batteries
Authors: Zhou Anna , Li Zhe , Li Dan , Cheng Chunni , Chen Xiang , Wang Qunfang , Kasera Alice A. , Li Jianhui , Hou Qiong , Zeng Ronghua
Published: May 2024

Benzoquinone (BQ) electrode is regarded as next generation energy storage material for lithium ion batteries (LIBs) because of its advantages of high theoretical specific capacity, abundant source, environmental friendliness. However, the two key challenges, the dissolution of BQ in organic electrolyte and the low discharge plateaus, impede practical application of BQ as cathode. Here, triphenylamine (TPA) with high working voltage and BQ with high theoretical capacity are used to synthesize triphenylamine‐benzoquinone monomer (TPA‐BQ) and its polymer (poly triphenylamine‐benzoquinone (PTPA‐BQ)) as cathodes for LIBs. The charge/discharge results reveal that the discharge plateaus of TPA‐BQ and PTPA‐BQ increase from ~2.5 V to ~3.5 V, and PTPA‐BQ exhibits high discharge capacity and remarkable cyclic stability compared with TPA‐BQ. The electrochemical mechanism shows that the redox peak potential of ~2.3 V/~2.2 V are assigned to the insertion/extraction of lithium ion in C=O groups of BQ, while at high potential of ~3.6 V/~3.5 V corresponds to the de‐dope/dope of the PF6− anion in TPA unit. The results demonstrate TPA was introduced BQ into small molecule to form PTPA‐BQ polymer that can improve discharge plateaus and charge/discharge performance of BQ small molecule, which provide guides for solving the dissolution and discharge platforms of the other organic electrode materials.
Fabrication and Characterization of Electrospun Diosmetin‐Loaded Membranes for Enhanced Solubility
Authors: Gia‐Thien Ho Thanh , Huynh Thi‐Kim‐Chi , Le Thi‐Kim‐Thoa , Nguyen Long H. K. , Ton Anh‐Khoa , Phan Ngoc‐Kim‐Ngan , Nguyen Hoang‐Phuc , Nguyen Thi‐Cam‐Thu , Nguyen Thi‐Hong‐An , Ngo Kim‐Khanh‐Huy , Le Quoc‐Tuan , Le Van‐Dung , Nguyen Minh‐Ty , Mai Thanh‐Chi , Hoang Thi‐Kim‐Dung
Published: May 2024

Diosmetin (DT) exhibits various biological activities, including anticancer, antibacterial, antioxidant, estrogenic, and, most notably, anti‐inflammatory properties. Although it has a great deal of promise for advancement in therapeutic usage, DT has yet to be the subject of many applicable investigations in the realm of pharmacology or medicine in oral or dermal form due to the drawback of being insoluble in water. In this study, the fabrication of carboxymethyl cellulose/polyvinyl alcohol (CMC/PVA) nanofibers loaded with diosmetin (DT) using an electrospinning process was conducted to increase the solubility of DT. After electrospinning, PVA, CMC, and DT are a combination under fixed conditions, providing nano DT fibres having a smooth, homogeneous, non‐granular shape and uniform size of P11C2DT fibre (151 nm) with 82.8 % drug loading efficiency. The nanofibrous membrane P11C2DT was characterized via several physicochemical analyses, including scanning electron microscopy (SEM), Fourier‐transform infrared (FT‐IR), X‐ray diffraction (XRD), thermogravimetric analysis (TGA), and differential scanning calorimetry (DSC). Specifically, the nanofibrous membrane carrier dissolved approximately 85 % of the medication in the release medium after 5 h, starkly contrasting to the powdered form of DT, which did not dissolve in the test environment.
Synthesis of Imidazo[1,2‐b]pyridazine Scaffold Based Amide Derivatives as Potential Inhibitors for Bacterial Activity
Authors: Yesubabu Neelam , Bhargavi Dodda , Prashanth Jyothi , Prabhakara Rao Koya
Published: May 2024

A series of fifteen novel amide derivatives based on imidazo[1,2‐b]pyridazine scaffold were synthesized by taking imidazo[1,2‐b]pyridazine‐3‐carboxylic acid intermediates with respective substituted amines to yield good to excellent. The molecular structures of the newly synthesized compounds were elucidated using spectroscopic techniques (1H NMR,13C NMR, and LCMS) and supported by single‐crystal X‐ray diffraction (SXRD) for the two compounds,9and18. These compounds were evaluated in vitro for antimicrobial activity against two Gram‐positive bacteria (S. aureusandB. subtilis) and two Gram‐negative bacteria (E. coliandP. aeruginosa). Interestingly, compounds10and16, displayed comparable antibacterial activity to the positive control (Tetracycline: 6.25 μg/mL) against Gram‐negative bacteria, particularlyPseudomonas aeruginosa, with a minimum inhibitory concentration (MIC) of 6.25 μg/mL. Compound17exhibited moderate antibacterial activity with an MIC of 10 μg/mL against the Gram‐positivebacterium Bacillussubtilis, whereas the positive control demonstrated an MIC of 6.25 μg/mL. These antibacterial activities were found to have a good correlation withInsilcocomputational molecular docking experiments using the receptor UDP‐N‐acetylglucosamine‐enolpyruvate reductase,Mtb MurB.
Nanotechnology in the Fabrication of Advanced Paints and Coatings: Dispersion and Stabilization Mechanisms for Enhanced Performance
Authors: Azani Mohammad‐Reza , Hassanpour Azin
Published: May 2024

This review comprehensively analyzes the challenge of dispersing and stabilizing of various common nanomaterials (NMs), including TiO₂, SiO₂, Ag, ZnO, graphene, carbon nanotubes (CNTs) and some others, in paints and coatings. It delves into the critical factors influencing dispersion, such as nanoparticle size, shape, concentration, and their distribution within the coating matrix.The review encompasses all stages of dispersion methods, including wetting, separation techniques, and stabilization. Regarding stabilization, both chemical and physical stabilization methods are discussed, along with their mechanisms, involving surface modification or functionalization of NMs, particularly tailored for aqueous and solvent‐based coatings and common resins (Acrylic, Urethane, Epoxy, Alkyd, etc.). Furthermore, common blending methods to fabricate uniform paints, coatings, and nanocomposites (NCPs) are examined. By providing a comprehensive understanding of the mechanisms governing NM dispersion and stabilization, this review facilitates the selection of appropriate surface modifications based on the specific resins or solvents, thereby enabling the fabrication of high‐performance paints and coatings. In summary, this review elucidates the essence of addressing the challenges associated with NM dispersion and stabilization, outlines methodologies employed, discusses findings regarding their effects on coating properties, and recommends tailored approaches for fabricating high‐performance paints and coatings.
Rapid Hydrolysis Precipitation of BiOBr Nanosheets for Boosting Photocatalytic N2 Fixation
Authors: Bao Liang , Yuan Beijia , Yuan Yongjun
Published: May 2024

In this paper, BiOBr nanosheets were synthesized through a novel hydrolysis precipitation method, which significantly reduced energy consumption and time cost compared to traditional hydrothermal synthesis methods. The subjected hydrothermal and high‐temperature calcination process promote the generation of surface oxygen vacancies, which inhibited the recombination of photogenerated electron hole pairs and improve the photocatalytic performance of BiOBr. Additionally, by adjusting the addition amount of KOH in the synthesis process, BiOBr can grow towards more complex crystal structure, which also provides a new path for the fabrication of 2D materials.
Metal and Ligand‐Free Approach Towards the Efficient One‐Pot Synthesis of Dipyridopyrimidinimine Derivatives
Authors: Kommuri Venkata Chandrasekhar , Vijayan Ajesh
Published: May 2024

We report a facile, expeditious, user‐friendly, and convenient metal‐free synthesis employing base catalysis in a one‐pot procedure to construct 11H‐dipyrido[1,2‐a : 3′,2′‐d]pyrimidin‐11‐imine derivatives. This protocol involves a domino process leading to the formation of double C−N bonds utilising KOtBu as the base and DMAc as the superior solvent at 25 °C for 2 h. The versatility of this methodology was demonstrated by its successful application to substrates with both electron‐withdrawing and electron‐donating functional groups, yielding novel functionalized stable 11H‐dipyrido[1,2‐a : 3′,2′‐d]pyrimidin‐11‐imine derivatives in good to excellent yields. Additionally, we have discussed a plausible reaction pathway for the synthesis.
Antibacterial and Wound Healing Efficacy of Silver Nanoparticles Synthesized from Root Bark ofBerberis lyciumRoyle
Authors: Mughal Tafail Akbar , Ali Shaukat , Mumtaz Shumaila , Summer Muhammad , Khatoon Shazia , Khalil Saeed
Published: May 2024

Infectious diseases are becoming a worldwide threat due to antibiotic resistance. Therefore, it is necessary to prepare innovative antibiotics against bactericidal activities. The development of nanomedicine has been greatly aided by nanotechnology. A focal point of exploration involves the production of noble metal nanoparticles, owing to their diverse applications. The study's subjects are the synthesis, characterization, and assessment of silver nanoparticles (AgNPs) derived fromBerberis lyceumRoyle root bark (BLR) extract. The study revealed the potent antibacterial properties of BLR‐AgNPs, with heightened efficacy againstS. pyogenes(16.7±0.3 mm) and comparatively lower activity againstE. coli(1.1±0.1 mm). Minimum inhibitory concentration assessment indicated maximum activity at 10 μg/mL, whereas 2.5 μg/mL demonstrated the least inhibitory effect. Furthermore, the wound healing potential of BLR‐AgNPs was explored, demonstrating superior activity (0.19±0.02 cm) equated to BLR‐extract (0.46±0.02 cm) and untreated wounds (0.77±0.02 cm). These findings underscore the considerable antibacterial and wound‐healing capabilities of BLR‐AgNPs.
One‐Step Synthesis of Thiol‐Functional Mesoporous Silica Nanospheres and Selective Removal of Cationic Dyes
Authors: Wang Ruyi , Gu Shichun , Zhai Chongyuan , Deng Liping , Li Ruchun , Wang Xue , He Yapeng
Published: May 2024

The surface characteristics of nanoparticles have a huge impact on adsorption effects. In this paper, thiol‐functional mesoporous silica nanospheres (MSNs−SH) are successfully prepared through simple one‐step hydrolysis and co‐condensation of tetraethyl orthosilicate and (3‐mercaptopropyl) triethoxysilane with hexadecyltrimethylammonium bromide and sulfobetaine 12 as dual‐template. The obtained MSNs−SH have high surface area (1260 m2 g−1), accessible mesopores (2.2 nm), great pore volume (1.7 cm3 g−1), and uniform adjustable diameter (90 nm). Furthermore, the diameter and pore‐size of MSNs−SH can be controlled via adjusting the ethanol content in the synthesis system. MSNs−SH exhibit a fast adsorption kinetics, marked adsorption capacity of cationic rhodamine B (RB 534.2 mg g−1), and remarkable selective adsorption for cationic dyes. Theoretical analysis reveals the adsorption behavior of RB on MSNs−SH follows the Langmuir isotherm models and pseudo‐second‐order kinetic. Additionally, the thermodynamic results indicate that the adsorption process is a spontaneous process driven by temperature. The results demonstrate that MSNs−SH are greatly potential for effectively removing cationic dyes from wastewater, with the advantages of simple preparation, high adsorption performance and perfect selectivity.
Effect of Lanthanum and Iron Doping on Nickel‐Based Alumina and Ceria Supported Catalysts for Steam Reforming of Methane
Authors: Baudh Anjali , Sharma Rahul , Sharma Sweta , Kumar Upadhyay Rajesh
Published: May 2024

Membrane reformers emerge as an efficient technology for ‘on‐site’ ultra‐pure hydrogen production. The membrane reformer can be integrated with PEM fuel cell (PEMFC) to provide power. However, as the PEMFC works at lower temperature hence, such integration requires a low temperature catalyst. Further, for successful integration of membrane reformer with PEMFC, a low CO selective catalyst is vital. In current work, Ni‐based alumina and ceria supported catalysts are used. The effect of La and Fe promoters on the performance of Ni‐based alumina and ceria supported catalysts are investigated. The catalysts are synthesized using wet impregnation method. A complete characterization of catalysts is performed using BET, XRD, FESEM, and EDX. Fe promoted catalysts shows low CO and high CO2 selectivity which is desirable for membrane reformer. However, the catalytic activity of Fe promoted Ni‐based alumina and ceria supported catalysts were low. La promoted Ni‐based catalysts show high catalytic activity on both alumina and ceria supported catalysts. La promoted catalysts also gives low start up time, high catalytic activity and low CO selectivity at low temperature. Ni−La/Al2O3 catalyst provides 50 % conversion and 12 % CO selectivity at 500 °C. This makes it suitable for ‘on‐site’ generation of ultra‐pure hydrogen through membrane reformer.
Making the most of AI and machine learning in organizations and strategy research: Supervised machine learning, causal inference, and matching models
Authors: Rathje Jason , Katila Riitta , Reineke Philipp
Published: May 2024

Research Summary

We spotlight the use of machine learning in two‐stage matching models to deal with sample selection bias. Recent advances in machine learning have unlocked new empirical possibilities for inductive theorizing. In contrast, the opportunities to use machine learning in regression studies involving large‐scale data with many covariates and a causal claim are still less well understood. Our core contribution is to guide researchers in the use of machine learning approaches to choosing matching variables for enhanced causal inference in propensity score matching models. We use an analysis of real‐world technology invention data of public–private relationships to demonstrate the method and find that machine learning can provide an alternative approach to ad hoc matching. However, as with any method, it is also important to understand its limitations.

Managerial Summary

This article explores the use of machine learning to enhance decision‐making, particularly in addressing sample selection bias in large‐scale datasets. The rapid development of AI and machine learning offers new, powerful tools especially for digital ecosystems where complex data and causal relationships are complex to analyze. We offer managers and stakeholders insight into the effective integration of machine learning for selecting critical variables in propensity score matching models. Through a detailed examination of real‐world data on technology inventions within public–private relationships, we demonstrate the effectiveness of machine learning as a robust alternative to traditional matching methods.
Placental Drug Delivery to Treat Pre‐Eclampsia and Fetal Growth Restriction
Authors: Deepak Venkataraman , El‐Balawi Lujain , Harris Lynda K
Published: May 2024

Pre‐eclampsia and fetal growth restriction (FGR) continue to cause unacceptably high levels of morbidity and mortality, despite significant pharmaceutical and technological advances in other disease areas. The recent pandemic has also impacted obstetric care, as COVID‐19 infection increases the risk of poor pregnancy outcomes. This review explores the reasons why it lacks effective drug treatments for the placental dysfunction that underlies many common obstetric conditions and describes how nanomedicines and targeted drug delivery approaches may provide the solution to the current drug drought. The ever‐increasing range of biocompatible nanoparticle formulations available is now making it possible to selectively deliver drugs to uterine and placental tissues and dramatically limit fetal drug transfer. Formulations that are refractory to placental uptake offer the possibility of retaining drugs within the maternal circulation, allowing pregnant individuals to take medicines previously considered too harmful to the developing baby. Liposomes, ionizable lipid nanoparticles, polymeric nanoparticles, and adenoviral vectors have all been used to create efficacious drug delivery systems for use in pregnancy, although each approach offers distinct advantages and limitations. It is imperative that recent advances continue to be built upon and that there is an overdue investment of intellectual and financial capital in this field.
Multifunctional Antimonene‐Silver Nanocomposites for Ultra‐Multi‐Mode and Multi‐Analyte Sensing, Parallel and Batch Logic Computing, Long‐Text Information Protection
Authors: Xie Zhi Xin , Wu Ying , Zhou Jie , Lu Jiao Yang , Huang Wei Tao
Published: May 2024

To simulate life's emergent functions, mining the multiple sensing capabilities of nanosystems, and digitizing networks of transduction signals and molecular interactions, is an ongoing endeavor. Here, multifunctional antimonene‐silver nanocomposites (AM‐Ag NCs) are synthesized facilely and fused for molecular sensing and digitization applications (including ultra‐multi‐mode and multi‐analyte sensing, parallel and batch logic computing, long‐text information protection). By mixing surfactant, AM, Ag+ and Sodium borohydride (NaBH4) at room temperature for 5 min, the resulting NCs are comprised of Ag nanoparticles scattered within AM nanosheets and protected by the surfactant. Interestingly, AM‐Ag NCs exhibit ultra‐multi‐mode sensing ability for multiplex metal ions (Hg2+, Fe3+, or Al3+), which significantly improved selectivity (≈2 times) and sensitivity (≈400 times) when analyzing the combined channels. Moreover, multiple sensing capabilities of AM‐Ag NCs enable diverse batch and parallel molecular logic computations (including advanced cascaded logic circuits). Ultra‐multi‐mode selective patterns of AM‐Ag NCs to 18 kinds of metal ions can be converted into a series of binary strings by setting the thresholds, and realized high‐density, long‐text information protection for the first time. This study provides new ideas and paradigms for the preparation and multi‐purpose application of 2D nanocomposites, but also offers new directions for the fusion of molecular sensing and informatization.
Biomimetic Approach of Brain Vasculature Rapidly Characterizes Inter‐ and Intra‐Patient Migratory Diversity of Glioblastoma
Authors: Crestani Michele , Kakogiannos Nikolaos , Iori Simone , Iannelli Fabio , Dini Tania , Maderna Claudio , Giannotta Monica , Pelicci Giuliana , Maiuri Paolo , Monzo Pascale , Gauthier Nils C.
Published: May 2024

Glioblastomas exhibit remarkable heterogeneity at various levels, including motility modes and mechanoproperties that contribute to tumor resistance and recurrence. In a recent study using gridded micropatterns mimicking the brain vasculature, glioblastoma cell motility modes, mechanical properties, formin content, and substrate chemistry are linked. Now is presented, SP2G (SPheroid SPreading on Grids), an analytic platform designed to identify the migratory modes of patient‐derived glioblastoma cells and rapidly pinpoint the most invasive sub‐populations. Tumorspheres are imaged as they spread on gridded micropatterns and analyzed by this semi‐automated, open‐source, Fiji macro suite that characterizes migration modes accurately. SP2G can reveal intra‐patient motility heterogeneity with molecular correlations to specific integrins and EMT markers. This system presents a versatile and potentially pan‐cancer workflow to detect diverse invasive tumor sub‐populations in patient‐derived specimens and offers a valuable tool for therapeutic evaluations at the individual patient level.
Surface Passivation of Perovskite by Hole‐Blocking Layer toward Efficient and Stable Inverted Solar Cells
Authors: Wang Yandong , Zhao Rongmei , Yu Xin , Li Liufei , Lin Puan , Zhang Shantao , Gao Shuang , Li Xinyu , Zhang Wenfeng , Zhang Wen‐Hua , Yang Shangfeng
Published: May 2024

Inverted (p‐i‐n) perovskite solar cells (PSCs) are advantageous in terms of easy fabrication, low‐temperature processibility, negligible hysteresis, and excellent compatibility with the tandem devices in comparison with the regular (n‐i‐p) counterparts. Hole‐blocking layer is crucial for efficient electron transport of inverted PSCs, and only a single hole‐blocking layer of bathocuproine (BCP) is used typically. Herein, bis[2‐(diphenylphosphino)phenyl] ether oxide (DPEPO) with a deep highest occupied molecular orbital (HOMO) energy level is incorporated atop of perovskite film as an auxiliary hole‐blocking layer, resulting in an enhanced electron transport of inverted PSC devices. The P=O group within DPEPO can coordinate with Pb2+ cations of perovskite, leading to passivation of surface defects of perovskite. Besides, incorporation of DPEPO hole‐blocking layer prohibits undesired hole transport from perovskite to PCBM electron transport layer (ETL), thus suppressing non‐radiative electron–hole recombination. As a result, combined with BCP hole‐blocking layer, inverted PSC devices based on double hole‐blocking layers exhibit a decent power conversion efficiency (PCE) of 24.17% with a high open‐circuit voltage (Voc) of 1.15 V which dramatically surpasses that based on single hole‐blocking layer (22.26%). Moreover, incorporation of hydrophobic DPEPO helps to improve the ambient and thermal stabilities of inverted PSC devices.
Application of Hydrogen Permeation Techniques to Assess the Effect of Inhibitors in Hydrochloric Steel Pickling of Low‐C Steels and Interstitial‐Free Steels
Authors: Colla Valentina , Valentini Renzo , Di Giorgio Fernanda
Published: May 2024

The acid pickling phase, generally entrusted to HCl‐based solutions, plays a fundamental role in the production of low‐C and interstitial‐free steel coils. Very often, however, pickling operations are challenging due to the possible onset of surface defects (underpickling, overpickling, appearance of surface defects, etc.) linked to complex phenomena involving numerous factors, such as acid concentration, Fe ions in solution, temperature, time, steel type, and scale structure. Moreover, the use of inhibitors, which is essential for controlling the pickling process, represents one of the major challenges. Their dosage, although minimal, must be carefully chosen based on the type of processed coils and other plant engineering variables. The flow of hydrogen that is generated on the surface of the steel during etching causes absorption of hydrogen by the metal and its measurement is strictly linked to the phenomena occurring during scale removal. The correlation of data obtained from a Devanathan double‐cell hydrogen permeation system to results of other techniques, such as weight loss, surface analysis, metallography, and electron microscopy shows that this system can be effectively used to indirectly measure the solution aggressiveness. This experimental approach is applied to two industrial steels: a simple carbon base and an interstitial free Ti steel.
Effect of vertical stiffeners on the seismic performance of T‐shaped CFST column to steel beam joint
Authors: Li Binyang , Yang Yuanlong , Liu Jiepeng , Cheng Yu , Chen Yohchia Frank
Published: May 2024

Special‐shaped concrete‐filled steel tubular (SCFST) columns have recently been developed for efficient steel‐concrete composite construction. In this study, a novel vertical stiffener joint for the SCFST column and steel beam frame structure is proposed. Five SCFST columns with H‐section beam joints were investigated under cycling loading. The test parameters mainly consider the column stiffening form, vertical stiffener type, and the column axial load. The failure pattern, hysteretic curves, and strain development of specimens are analyzed. Experimental results demonstrate the proposed joint with vertical stiffeners can develop the steel beam's full plastic flexural capacity and exhibit favorable seismic performance. In addition, a finite element (FE) model is developed to explore the effects of the following parameters on the hysteretic performance: vertical stiffener sizes, width‐to‐thickness ratio of column steel tube, and the column axial load. Based on the experimental and FE analyses, a stress and deformation model of the joint steel tube was established. To facilitate the practical applications, a calculation formula for joint strength was also put forward, considering the contribution of vertical stiffener, and front and side steel plates of the joint steel tube.