bluuebunny/crossref_metadata_2025_split huggingface dataset:
Bioactive Compounds from Achyranthes Aspera L. Extract: A UHPLC Profile and In Silico Study for Mouth Cancer
Authors: Israr Juveriya , Ahamad Tanveer , Alam Shabroz , Misra Sankalp , Gupta Divya , Ahmad Rumana , Arshad Md , Khan Mohd Faheem , Maurya Priyanka , AlShammari Latifah , Ali Abuzer , Barkat Md. Abul , Siddiqui Sahabjada 
Published: October 2024

AbstractMouth cancer is the most frequent cancer of the head and neck in both older and younger people. Achyranthes aspera L. has been used in ethnotraditional and pharmacological applications since ancient times for a variety of disorders. This study was formulated to examine bioactive phenolic and flavonoid compounds from the ethanolic extract of Achyranthes aspera and their binding efficacy targeting growth factor receptors (GFRs) against mouth cancer through in silico molecular docking and simulation studies. Phytochemicals were investigated through the UHPLC technique. A molecular docking study was accomplished using docking software AutoDock 4.2, and MD simulation was executed through GROMACS software. Drug‐likeness, pharmacokinetics, and toxicity profiles of phytocompounds were evaluated using Molinspiration, Swiss ADME, OSIRIS Data Warrior tools, respectively. UHPLC analysis detected phenolics and flavonoids, viz., fisetin, rutin, and fumaric acid, which satisfied Lipinski's rule of five and pharmacokinetic properties. In molecular docking assessment, fisetin exhibited promising interactions with core targeted proteins VEGFR‐2 (B.E. = −8.30 kcal mol−1) and FGFR‐2 (B.E. = −7.64 kcal mol−1) of mouth cancer. Moreover, molecular dynamics simulation data demonstrated stable interactions with both VEGFR‐2 and FGFR‐2 proteins. This binding interaction and stability of A. aspera phytocompounds with therapeutic proteins might contribute to their therapeutic potential in mouth cancer management.
Synthesis and Antibacterial Properties of Manganese Dioxide Nanostructures: A Review
Authors: Velho‐Pereira S. , Parmekar Mira V. 
Published: October 2024

AbstractTransition element‐based materials hold advantageous morphological and physicochemical attributes due to their remarkably varying valence states and highly stable metal ions. Amidst them, manganese dioxide (MnO2) has gained massive interest from researchers due to its ease of fabricating diverse nanostructures with unique morphological, physicochemical, and optoelectronic features. In addition, MnO2 has displayed exciting potential as biomedicine owing to its good biocompatibility, large surface area, and ultrathin thickness. This allows its participation in intracellular biochemical reactions, causing alteration of the internal microenvironment. To domain these exceptional features and enhance biocompatibility, several MnO2‐based nanocomposites have been devised by researchers. In this review article, we attempt to provide a comprehensive assessment of various MnO2‐based nanoparticle synthesis and its corresponding antibacterial activity explored over the past decade.
A New Sorafenib Isoster and its Rearrangement Product: Synthesis, Characterization, and in Vitro Cytotoxicity and Enzyme Inhibition Studies
Authors: Yu Qunying , Lei Ting , Li Hongkun 
Published: October 2024

AbstractCancer is a devastating disease, with female breast cancer becoming the leading cause of global cancer morbidity. Sorafenib is a multiple kinase inhibitor, and exhibits activity against a wide spectrum of tumor types, however, in some cases it proves insufficient. Synthesis of sorafenib analogs can be an efficient way to discover potent cancer therapeutic agents. In this work, we intended to design sorafenib analogs and determine their antiproliferative activity against five cancer cell lines (A549, HepG2, HCT116, MDA‐MB‐231, and PC‐3) using MTS method. As a result, we synthesized a sorafenib analog 1 A and its base‐promoted arranged compound 1 A2. Their in‐vitro cytotoxicity and potencies in the epidermal growth factor receptor (EGFR) inhibition study revealed that compound 1 A displayed higher inhibition activity than cisplatin in MDA‐MB‐231 (breast cancer) cells with an IC50 value of 16.18±1.42 μM. The structure of 1 A2 was explicitly confirmed by the single‐crystal X‐ray diffraction analysis.
Low‐Quality Indian Coal Derived Fluorescent Carbon Nano‐Onions for Tissue Imaging
Authors: Mandal Tuhin , Rag Mishra Shiv , Banerjee Abhishek , Firoz Ghazal , Poddar Raju , Singh Vikram 
Published: October 2024

AbstractThe synthesis of novel contrast agents based on carbon nanomaterials is garnering significant attention because of their unique properties, such as biocompatibility, ease of fabrication, colloidal stability, and low cost. This article describes a possible and sustainable approach for developing blue‐emitting fluorescent carbon nano‐onions from low‐quality Indian coal using simple mild acid oxidation. The high‐resolution transmission electron micrograph of prepared carbon nanomaterials reveals the crystalline graphitic and multilayer nano‐onion morphology, further supported by Raman and X‐ray diffraction study. Optical coherence tomography was used to capture the tissue image by employing carbon nano‐onions as a contrast agent. The surface defect caused by the carboxylic and hydroxyl functional groups of fluorescent carbon nano‐onions enhances the contrast by increasing the backscattering signal received from the deeper regions in the tissue sample. The transmission electron microscopic study and tunable emission property of carbon nano‐onions confirmed the different sizes of carbon nano‐onions, which also play a crucial role in backscattering. This inventive approach for producing large‐scale fluorescent carbon nano‐onions from low‐quality Indian coal opens up new possibilities for the economical and sustainable development of contrast agents for biomedical imaging.
Optoelectronic and Nonlinear Optical Behavior of Corner‐Functionalized Borophene Derivatives and Composites Doped with Polyaniline
Authors: Arif Khadija , Ans Muhammad , Ayub Ali Raza , Naseem Zubera , Arif Rameesa , Mumtaz Nida , Salba  , Iqbal Javed 
Published: October 2024

AbstractThis study highlights the non‐covalent interactions between corner‐functionalized derivatives of borophene and polyaniline. The study investigates B36, its derivatives having functional groups at all the six corners of outermost rim boron atoms i. e., B36‐H, B36‐OH, B36‐COOH, B36‐NH2 as well as five singly doped composites with polyaniline coded as, B36‐Pol, B36‐H‐Pol, B36‐OH‐Pol, B36‐COOH‐Pol and B36‐NH2‐Pol. The study discovers the features of these molecules by applying different quantum methods, i. e., frontier molecular orbitals (FMOs), IR, Raman, UV, linear polarizability (α0), 1st order polarizability (β0), non‐covalent interactions (NCI) density of states (DOS), Iso‐surface analysis, dipole moment (μ), vertical ionization energy (EVI), Molecular electrostatic potential (MEP) analysis, electron density distribution map (EDDM) analysis and quantum reactivity parameters using DFT directing towards the efficient Non‐Linear Optical (NLO) study. Compared to pristine B36, the efficiency of electron transfer in the doped complexes was considerably enhanced by minimizing the bandgap (Eg) from 4.66 to 1.27 eV and elevation of absorption (λmax) from 589.80 to 1500.23 nm. The complex B36‐OH‐Pol illustrates a significant rise in 1st order polarizability (βo=61371.91 au) due to lower excitation energies as compared to pristine B36 surface (βo=1016.38 au). DFT methods computed that all the structures demonstrated better charge transport properties after doping with polyaniline. Therefore, they can be promising candidates for future NLO applications, particularly B36‐OH‐Pol.
Structure, Property, and Functionality of 2D ZnO Microplatelets with Low Photocatalytic Activity for Application as UV Filters in Sunscreens for Photoprotection
Authors: Kera Nazia H. , Pillai Sreejarani Kesavan , Ray Suprakas Sinha 
Published: October 2024

AbstractThis study focuses on the synthesis and characterization of 2D polygonic ZnO microplatelets for application as UV filters in sunscreens. ZnO microplatelets are obtained via a simple method involving chemical precipitation, aging, and calcination. XRD, SEM, and TEM analyses confirm the successful formation of ZnO microplatelets. DRUV‐Vis studies indicate that the ZnO microplatelets have a band gap energy value of 3.2 eV and exhibit good UV radiation absorption, similar to a commercial ZnO reference sample. Furthermore, in methylene blue photodegradation studies, the ZnO microplatelets show significantly lower photocatalytic activity than the ZnO reference sample. Under UV irradiation of 254 nm and 365 nm wavelengths, the dye in contact with ZnO microplatelets is photodegraded by only 38 % and 69 % after 5 h, compared to the reference sample, which photodegraded the dye by 87 % and 97 %, respectively. The performance of a sunscreen formulation containing the ZnO microplatelets (at 10 wt %), in terms of the photoprotection factors and photostability, is on par with that of a formulation containing the ZnO reference sample. Due to their microplatelet structure, good UVR absorption capacity, and relatively lower photocatalytic activity, the ZnO microplatelets show potential for application as UV filters in sunscreen products.
Repurposing Industrial and Agricultural Wastes as Sustainable Alternatives in Photovoltaic Cells and Dye Degradation
Authors: Bhakta Debjani , Gayen Debabrata , Bhattacharjee Jyoti , Chatterjee Rusha , Dastidar Prithwish , Roy Subhasis 
Published: October 2024

AbstractCombustion of coal at thermal power plants generates enormous amounts of coal fly ash (CFA). Proper disposal of CFA is an important issue today because environmental problems are considered a burning issue worldwide. On the other hand, groundnut shells (GNS), regarded as agricultural waste in general, litter landfills everywhere and create soil degradation. Since both CFA and GNS contain abundant silica, this work focuses on extracting amorphous silica from these materials through a total dissolution–precipitation process. The silica was extracted from it and used to prepare titanium oxide (TiO₂) hybrids. The GNSS were extracted from GNS, and the CFAS was extracted from the CFA. The methods used were based on sol–gel. These hybrids were further tested for the performance of their solar cells in dissolving dyes. The overall results of the obtained physical properties of CFAS and GNSS are similar to those of conventional silica. More importantly, TiO₂/GNSS and TiO₂/CFAS hybrids showed enhanced photocatalytic efficiency compared to the pure TiO₂. Therefore, it is evidence of repurposing CFA and GNS, which have high potential for use as sustainable applications in renewable energy and environmental remediation.
Drug Delivery System Based on CTAB/CS‐Modified Kanemite for Methotrexate and Its Cytotoxicity Against HepG2 Cells
Authors: Liu Yijun , Guo Fang , Shang Xiaoqiang , Chen Yufeng 
Published: October 2024

AbstractCationic cetyltrimethylammonium (CTAB) is an effective and common intercalator for interlayered modification in layered materials, while its biotoxicity remains an issue. To improve biosafety and biocompatibility of the drug delivery system, the nontoxic chitosan (CS) was introduced into CTAB‐modified kanemite (Ka‐CTAB). Accordingly, the obtained Ka‐CTAB/CS was further used as a drug carrier of methotrexate (MTX). Various characterizations were employed to investigate the drug delivery system based on the Ka‐CTAB/CS. Results revealed that the loading capacity of the drug delivery system based on the Ka‐CTAB/CS for MTX was about 13.47%, and the drug delivery system exhibited slow and sustained release of drugs either in phosphate buffer solution (pH = 7.4) or in HCl solution (pH = 1.35). The introduction of CS in Ka‐CTAB/CS not only replaced a part of CTAB in composition but also prevented CTAB molecules falling off the carrier during the drug‐releasing process. In the methyl orange dye assay, the concentration of free CTAB shed from Ka‐CTAB/CS was as low as 8.09 × 10−7 mol/L after 24 h. In an in vitro cell viability assay using HepG2 cells, Ka‐CTAB/CS also exhibited lower cytotoxicity compared to previous Ka‐CTAB.
TBAI‐TBHP Mediated C4‐Selective C(sp3)‐H Sulfonylation of 1,2,3,4‐Tetrahydroacridines and Oxidative Desulfonylation to 2,3‐Dihydro Acridin‐4(1H)‐Ones
Authors: Shirisha Thangellapally , Majhi Subir , Kashinath Dhurke 
Published: October 2024

AbstractA site selective, metal‐free C(sp3)−H sulfonylation of 1,2,3,4‐tetrahydroacridines is reported using sulfonyl hydrazides as sulfonyl source in the presence of a combination of tetrabutylammonium iodide (0.2 equiv.) and tert‐butyl hydroperoxide (1 equiv.). This reaction was extended for the 2,3‐dihydroacridin‐4(1H)‐ones via oxidative desulfonylation. Both sulfonylation and desulfonylation steps were achieved in good to excellent yields with broad substrate compatibility.
Burnout, working alliance, and ward atmosphere: A multisite study of mental health professionals and patients with schizophrenia
Authors: D’Addazio Miriam , Poddighe Laura , Bianchi Renzo , Calza Stefano , Carnevale Martina , Starace Fabrizio , Zamparini Manuel , de Girolamo Giovanni ,   the DiAPASon Consortium
Published: October 2024

AbstractThis study examined the association between burnout, psychological distress, ward atmosphere, and working alliance (WA) among mental health workers treating patients with schizophrenia spectrum disorder (SSD). Data were collected from 345 patients with SSD and 151 mental health workers across 98 residential facilities (RFs) as part of the DiAPAson project from October 2020 to October 2021. Participants were excluded from the study if they exhibited patient‐operator matching errors, dropped out, or had many missing Maslach Burnout Inventory (MBI) scores. The final sample included 282 patients and 155 healthcare workers. Burnout was assessed using the MBI. Psychological distress was evaluated with the 12‐item version of the General Health Questionnaire. WA and ward atmosphere were evaluated with the WA Inventory and the Ward Atmosphere Scale, respectively, in both staff and patients. Sociodemographic and clinical data was also collected and analysed. Burnout was associated with a less supportive ward atmosphere, a weaker WA, and higher staff distress. Severe psychiatric symptoms evaluated with Brief Psychiatric Rating Scale in patients were also linked to staff burnout levels. Discrepancies in the perceptions of the ward atmosphere and the WA were observed between staff and patients, with patients reporting better perceptions in both domains. Our findings highlight the complex dynamics of well‐being within psychiatric care settings, emphasizing the importance of role clarity, professional autonomy, and a positive ward atmosphere in mitigating burnout. Interventions focused on such factors may help support mental health professionals involved in SSD patient care. ISRCTN registry ID ISRCTN21141466.
Dual‐Hydrogen Bond Donor‐Functionalized Carbon Nanotube Fibers: Enhancing Anion‐Sensing Performance Through Functionalization Approaches
Authors: Choi Seung‐Ho , Lee Joon‐Seok , Lee Sungju , Jeong Hyeon Su , Choi Seon‐Jin 
Published: October 2024

AbstractIn this study, chemiresistive anion sensors are developed using carbon nanotube fibers (CNTFs) functionalized with squaramide‐based dual‐hydrogen bond donors (SQ1 and SQ2) and systematically compared the sensing properties attained by two different functionalization methods. Model structures of the selectors are synthesized based on a squaramide motif incorporating an electron‐withdrawing group. Anion‐binding studies of SQ1 and SQ2 are conducted using UV–vis titrations to elucidate the anion‐binding properties of the selectors. These studies revealed that the chemical interaction with acetate (AcO−) induced the deprotonation of both SQ1 and SQ2. Selectors are functionalized onto the CNTFs using either covalent or non‐covalent functionalization. For covalent functionalization, SQ1 is chemically formed on the surface of the CNTFs, whereas SQ2 is non‐covalently functionalized to the surface of the CNTFs assisted by poly(4‐vinylpyridine). The results showed that non‐covalently functionalized CNTFs exhibited a 3.6‐fold higher sensor response toward 33.33 mm AcO− than covalently functionalized CNTFs. The selector library is expanded using diverse selectors, such as TU‐ and CA‐based selectors, which are non‐covalently functionalized on CNTFs and presented selective AcO−‐sensing properties. To demonstrate on‐site and real‐time anion detection, anion sensors are integrated into a sensor module that transferred the sensor resistance to a smartphone via wireless communication.
Self‐Reconstruction Induced Electronic Metal‐Support Interaction for Modulated Cu+ Sites on TiO2 Nanofibers in Electrocatalytic Nitrate Conversion
Authors: Cong Yuting , Kang Xuxin , Wu Ziyang , Gu Lin , Wu Chang , Duan Xiangmei , Chen Jun , Yang Jianping 
Published: October 2024

AbstractThe Cu+ active sites have gained great attention in electrochemical nitrate reduction, offering a highly promising method for nitrate removal from water bodies. However, challenges arise from the instability of the Cu+ state and microscopic structure over prolonged operation, limiting the selectivity and durability of Cu+‐based electrodes. Herein, a self‐reconstructed Cu2O/TiO2 nanofibers (Cu2O/TiO2 NFs) catalyst, demonstrating exceptional stability over 50 cycles (12 h per cycle), a high NO3−‐N removal rate of 90.2%, and N2 selectivity of 98.7% is reported. The in situ electrochemical reduction contributes to the self‐reconstruction of Cu2O/TiO2 nanofibers with stabilized Cu+ sites via the electronic metal‐support interaction between TiO2 substrates, as evidenced by in situ characterizations and theoretical simulations. Additionally, density functional theory (DFT) calculations also indicate that the well‐retained Cu+ sites enhance catalytic capability by inhibiting the hydrogen evolution reaction and optimizing the binding energy of *NO on the Cu2O/TiO2 NFs heterostructure surface. This work proposes an effective strategy for preserving low‐valence‐state Cu‐based catalysts with high intrinsic activity for nitrate reduction reaction (NO3RR), thereby advancing the prospects for sustainable nitrate remediation technologies.
Correlation of Processing and Structure in an Ethylene‐Glycol Side‐Chain Modified Polythiophene via Combined X‐Ray Scattering and 4D Scanning Transmission Electron Microscopy
Authors: Herzing Andrew A. , Flagg Lucas Q. , Snyder Chad R. , Richter Lee J. , Onorato Jonathan W. , Luscombe Christine K. , Li Ruipeng 
Published: October 2024

AbstractThe results of a combined grazing incidence wide‐angle X‐ray scattering (GIWAXS) and 4D scanning transmission microscopy (4D‐STEM) analysis of the effects of thermal processing on poly(3[2‐(2‐methoxyethoxy)ethoxy]‐methylthiophene‐2,5‐diyl) are reported, a conjugated semiconducting polymer used as the active layer in organic electrochemical transistor devices. GIWAXS provides a measure of overall crystallinity in the film, while 4D‐STEM produces real‐space maps of the morphology and orientation of individual crystallites along with their spatial extent and distribution. The sensitivity of the 4D‐STEM detector allows for collection of electron diffraction patterns at each position in an image scan while limiting the imparted electron dose to below the damage threshold. The effects of heat treatment on the distribution and type of crystallites present in the films is determined.
Fabrication, applications, and prospects for poly(p‐phenylene benzobisoxazole) nanofibers
Authors: Tang Lin , Jia Mingshun , He Mukun , Liu Qiqi , Lin Yuhan , Yi Yiting , Liu Xiaolin , Liu Xi , Tang Yusheng , Gu Junwei 
Published: October 2024

AbstractPolymer nanofibers exhibit unique nanoscale effects, high specific strength and modulus, exceptional design flexibility, large aspect ratios, and substantial specific surface areas. These characteristics have drawn significant attention in emerging fields such as flexible electronics, 5G communications, and new energy vehicles. Notably, poly(p‐phenylene benzobisoxazole) nanofibers (PNFs) present the best thermal stability and flame retardancy among all known polymer nanofibers. Furthermore, due to the highly oriented molecular chains and orderly structure, PNFs demonstrate superior thermal conductivity compared to conventional polymer nanofibers, thus garnering significant attention and favor from researchers. This paper summarizes the latest research progress of PNFs, detailing three preparation methods (electrospinning, mechanical dissociation, and protonation) along with their respective advantages and disadvantages. It also elucidates the current development status of PNFs in applications such as flame retardancy, thermal conduction, electrical insulation, electromagnetic shielding, and battery separators, and discusses the challenges and prospects faced by PNFs. This paper aims to provide theoretical guidance for the preparation and application of PNFs, enhancing their potential in advanced applications, and further expanding their application scope.
Non‐Uniform Electric Field Manipulation of Chromogenic Peptide Amphiphile Assemblies
Authors: Lacy Kiara L. , Lim Sujeung , Lundqvist Emil M. , Kuang Yuyao , Jeong Harrison C. , Adams Tayloria N. G. , Ardoña Herdeline Ann M. 
Published: October 2024

AbstractThis work investigates the influence of dielectrophoretic forces on the structural features and the resulting aggregates of a chromogenic model system, peptide‐diacetylene (D3GV‐DA) amphiphiles. Here, we systematically investigate how non‐uniform electric fields impact the (i) peptide‐directed supramolecular assembly stage and (ii) topochemical photopolymerization stage of polydiacetylenes (PDAs) in a quadrupole‐based dielectrophoresis (DEP) device, as well as the (iii) manipulation of D3GV‐DA aggregates in a light‐induced DEP (LiDEP) platform. The conformation‐dependent chromatic phases of peptide‐PDAs are utilized to probe the chain‐level effect of DEP exposure after the supramolecular assembly or after the topochemical photopolymerization stage. Steady‐state spectroscopic and microscopy analyses show that structural features such as the chirality and morphologies of peptidic 1‐D nanostructures are mostly conserved upon DEP exposure, but applying mild, non‐uniform fields at the self‐assembly stage is sufficient for fine‐tuning the chromatic phase ratio in peptide‐PDAs and manipulating their aggregates via LiDEP. Overall, this work provides insights into how non‐uniform electric fields offer a controllable approach to fine‐tune or preserve the molecularly preset assembly order of DEP‐responsive supramolecular or biopolymeric assemblies, as well as manipulate their aggregates using light projections, which have future implications for the precision fabrication of macromolecular systems with hierarchical structure‐dependent function.