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Herein, we present the structural, electronic, and sensing properties of two-dimensional (2D) SiP nanosheets toward nitrogen-containing gases (NCG) like NH₃, NO, and NO₂ using density functional theory (DFT) calculations. All of the gas molecules are found to be physisorbed on the surface of the SiP nanosheet, as confirmed by the small values of adsorption energy. The exposure of NO and NO₂ molecules induces a total magnetic moment of 1 μ_B on the nonmagnetic SiP nanosheet, thus making it suitable as a magnetic gas sensor. From the Bader charge analysis, it is observed that the NH₃ molecule behaves as a donor, whereas NO and NO₂ molecules behave as acceptors. Very short recovery times (τ) of 2.28 × 10^–9, 7.78 × 10^–5, and 1.71 × 10^–3 s for NH₃, NO, and NO₂ gas molecules, respectively, on the SiP nanosheet are observed, thus indicating its fast, reversible, and multi-time reusable behavior. Further, for the real-world applications of NCGs@SiP, we investigated the current–voltage (I–V) characteristics and zero-bias transmission spectra using nonequilibrium Green’s function (NEGF) formalism. A substantial variation in the current is observed upon exposure of NH₃, NO, and NO₂ gas molecules on the SiP nanosheet. Therefore, we suggest a SiP nanosheet as an efficient, fast, and multi-time reusable nanosensor toward NCGs like NH₃, NO, and NO₂. Our study highlights the potential applications of the SiP nanosheet as a chemical and magnetic gas sensor for NCGs.

Polymeric nanoparticles have emerged as promising contenders for addressing the intricate challenges encountered in brain tumor therapy due to their distinctive attributes, including adjustable size, biocompatibility, and controlled drug release kinetics. This review comprehensively delves into the latest developments in synthesizing, characterizing, and applying polymeric nanoparticles explicitly tailored for brain tumor therapy. Various synthesis methodologies, such as emulsion polymerization, nanoprecipitation, and template-assisted fabrication, are scrutinized within the context of brain tumor targeting, elucidating their advantages and limitations concerning traversing the blood-brain barrier. Furthermore, strategies pertaining to surface modification and functionalization are expounded upon to augment the stability, biocompatibility, and targeting prowess of polymeric nanoparticles amidst the intricate milieu of the brain microenvironment. Characterization techniques encompassing dynamic light scattering, transmission electron microscopy, and spectroscopic methods are scrutinized to evaluate the physicochemical attributes of polymeric nanoparticles engineered for brain tumor therapy. Moreover, a comprehensive exploration of the manifold applications of polymeric nanoparticles encompassing drug delivery, gene therapy, imaging, and combination therapies for brain tumours is undertaken. Special emphasis is placed on the encapsulation of diverse therapeutics within polymeric nanoparticles, thereby shielding them from degradation and enabling precise targeting within the brain. Additionally, recent advancements in stimuli-responsive and multifunctional polymeric nanoparticles are probed for their potential in personalized medicine and theranostics tailored for brain tumours. In essence, this review furnishes an allencompassing overview of the recent strides made in tailoring polymeric nanoparticles for brain tumor therapy, illuminating their synthesis, characterization, and multifaceted application.

The prevalence of polymer usage in everyday activities has emerged as a detriment to both human life and the environment. A large number of studies describe severe impacts of micropolymers (MP) and nanopolymers (NP) on various organ systems, including the endocrine system. Additionally, plasticizers utilized as additives have been identified as endocrine-disrupting chemicals (EDCs). MP/NP, along with associated plasticizers, affect principal signalling pathways of endocrine glands such as the pituitary, thyroid, adrenal, and gonads, thereby disrupting hormone function and metabolic processes crucial for maintaining homeostasis, fertility, neural development, and fetal growth. This review delves into the sources, distribution, and effects of micropolymers, nanopolymers, and associated plasticizers acting as EDCs. Furthermore, it provides a detailed review of the mechanisms underlying endocrine disruption in relation to different types of MP/NP.

In this study, the effects of vacancy defects and substitutional doping on the structural, electronic, and linear optical characteristics of the magnesium dichloride (MgCl2) monolayer are investigated using density functional theory. The GGA-PBE functional is used to derive optical characteristics such as real and imaginary parts of the dielectric function, absorption coefficient, extinction coefficient, refractive index, reflectivity, and electron energy loss function. The results reveal that creating a Cl atom vacancy inside the MgCl2 monolayer is energetically favorable, and the study provides insights into how vacancy defects and substitutional doping can be utilized to modulate the electronic and optical properties of the MgCl2 monolayer for potential applications in optoelectronics. The outcomes of this research can potentially lead to the growth of more efficient and effective optoelectronic devices.

Discovering thin and high-ion transfer mobility electrode materials is necessary to boost the charge-discharge rate of rechargeable metal-ion batteries. The functionality of two-dimensional (2D) MXenes as anode materials is largely dependent on their surface terminal groups, and surface terminal techniques are frequently employed to enhance their charge-discharge performance. Here, we construct F-terminated Hf3C2, while we use the first-principles calculations to explore its potential as an anode material for rechargeable metal-ion batteries, such as Mg- and Ca-ion batteries. The metallic nature and significant structural stability of the Hf3C2F2 monolayer found by phonon and thermal properties assessed with ab-initio molecular dynamics (AIMD) and the machine learning force field (MLFF) and the low average open-circuit voltage (OCV) of 0.591 and 0.394 V and relatively low diffusion energies of Mg(2+ )and Ca(2+ )ions of 0.077 and 0.143 eV, respectively, can help improve the battery cycle. These multivalent metal cations have very low OCV values and very modest diffusion barriers, allowing the Hf(3)C(2)F(2 )monolayer to be a feasible anode material for rechargeable dual-ion batteries.

The elevation of two-dimensional (2D) transition metal borides, specifically MBenes, as anode materials for lithium-ion batteries (LIBs) and calcium-ion batteries (CIBs) can be achieved through strategic functionalization with appropriate groups. Utilizing a first-principles approach, we conducted an in-depth investigation into the electrochemical properties of chlorine-terminated V₂B (V₂BCl₂) as a candidate anode material for LIBs and CIBs. V₂BCl₂ exhibits metallic behavior, as demonstrated by band structure analysis, which endows it with exceptional conductivity due to the free electron surface of the system, thereby embodying ideal anode characteristics. The dynamic and thermal stability of the system was assessed through comprehensive phonon dispersion analyses and ab-initio molecular dynamics (AIMD) calculations. High net charge transfer rates of Li/Ca ions towards the monolayer, augmented electron localization function (ELF) near system atoms, and the presence of ionic bonds between Ca/Li and the V₂BCl₂ monolayer contribute to the enhanced conductivity observed in these anode systems. This is corroborated by metrics such as the projected crystal orbital Hamiltonian population (-pCOHP), low diffusion energy barriers (< 0.35 eV) facilitating rapid charging mechanisms, and low open circuit voltages (< 0.32 V) ensuring robust battery performance stability. Furthermore, V₂BCl₂ exhibits notable specific storage capacities of 875.67 mAh g^-1 for Ca ions and 1167.75 mAh g^-1 for Li ions, surpassing the benchmarks set by recent MBene systems. These promising results strongly advocate for V₂BCl₂ as a viable candidate for anode material in both LIB and CIB applications, highlighting its potential significance in advancing battery technology.

Pulp therapy has been emerged as a one of the efficient therapies in the field of endodontics. Among different types of new endodontic materials, pulpotec has been materialized as a recognized material for vital pulp therapy. However, its efficacy has been challenged due to lack of information about its cellular biocompatibility. This study evaluates the mechanistic biocompatibility of pulpotec cement with macrophage cells (RAW 264.7) at cellular and molecular level. The biocompatibility was evaluated using experimental and computational techniques like MTT assay, oxidative stress analysis and apoptosis analysis through flow cytometry and fluorescent microscopy. The results showed concentration-dependent cytotoxicity of pulpotec cement extract to RAW 264.7 cells with an LC 50 of X/10 -X/20. The computational analysis depicted the molecular interaction of pulpotec cement extract components with metabolic proteins like Sod1 and p53. The study revealed the effects of Pulpotec cement's extract, showing a concentration-dependent induction of oxidative stress and apoptosis. These effects were due to influential structural and functional abnormalities in the Sod1 and p53 proteins, caused by their molecular interaction with internalized components of Pulpotec cement. The study provided a detailed view on the utility of Pulpotec in endodontic applications, highlighting its biomedical aspects.

With advancements in nanotechnology and innovative materials, Graphene Oxide nanoparticles (GONP) have attracted lots of attention among the diverse types of nanomaterials owing to their distinctive physicochemical characteristics. However, the usage at scientific and industrial level has also raised concern to their toxicological interaction with biological system. Understanding these interactions is crucial for developing guidelines and recommendations for applications of GONP in various sectors, like biomedicine and environmental technologies. This review offers crucial insights and an in-depth analysis to the biological processes associated with GONP immunotoxicity with multiple cell lines including human whole blood cultures, dendritic cells, macrophages, and multiple cancer cell lines. The complicated interactions between graphene oxide nanoparticles and the immune system, are highlighted in this work, which reveals a range of immunotoxic consequences like inflammation, immunosuppression, immunostimulation, hypersensitivity, autoimmunity, and cellular malfunction. Moreover, the immunotoxic effects are also highlighted with respect to in vivo models like mice and zebrafish, insighting GO Nanoparticles' cytotoxicity. The study provides invaluable review for researchers, policymakers, and industrialist to understand and exploit the beneficial applications of GONP with a controlled measure to human health and the environment.

Bioaccumulation of Chlorpyrifos (CP) as pesticides due to their aggrandized use in agriculture has raised serious concern on the health of ecosystem and human beings. Moreover, their degraded products like 3,5,6-trichloro-2pyridinol (TCP) has enhanced the distress due to their unpredictable biotoxicity. This study evaluates and deduce the comparative in vivo mechanistic biotoxicity of CP and TCP with zebrafish embryos through experimental and computational approach. Experimental cellular and molecular analysis showed higher induction of morphological abnormalities, oxidative stress and apoptosis in TCP exposed embryos compared to CP exposure due to upregulation of metabolic enzymes like Zhe1a, Sod1 and p53. Computational analysis excavated the differential discrepancies in intrinsic atomic interaction as a reason of disparity in biotoxicity of CP and TCP. The mechanistic differences were deduced due to the differential accumulation and internalisation leading to variable interaction with metabolic enzymes for oxidative stress and apoptosis causing physiological and morphological abnormalities. The study unravelled the information of in vivo toxicity at cellular and molecular level to advocate the attention of taking measures for management of CP as well as TCP for environmental and human health.

The aggrandised advancement in utility of advanced day-to-day materials and nanomaterials has raised serious concern on their biocompatibility with human and other biotic members. In last few decades, understanding of toxicity of these materials has been given the centre stage of research using many in vitro and in vivo models. Zebrafish (Danio rerio), a freshwater fish and a member of the minnow family has garnered much attention due to its distinct features, which make it an important and frequently used animal model in various fields of embryology and toxicological studies. Given that fertilization and development of zebrafish eggs take place externally, they serve as an excellent model organism for studying early developmental stages. Moreover, zebrafish possess a comparable genetic composition to humans and share almost 70% of their genes with mammals. This particular model organism has become increasingly popular, especially for developmental research. Moreover, it serves as a link between in vitro studies and in vivo analysis in mammals. It is an appealing choice for vertebrate research, when employing high-throughput methods, due to their small size, swift development, and relatively affordable laboratory setup. This small vertebrate has enhanced comprehension of pathobiology and drug toxicity. This review emphasizes on the recent developments in toxicity screening and assays, and the new insights gained about the toxicity of drugs through these assays. Specifically, the cardio, neural, and, hepatic toxicology studies inferred by applications of nanoparticles have been highlighted.