Hasil untuk "Chemistry"

Ming Yan, Yuki Kawamata, P. Baran

L. Chung, W. M. C. Sameera, Romain Ramozzi et al.

F. Arute, K. Arya, R. Babbush et al.

Twelve-qubit quantum computing for chemistry Accurate electronic structure calculations are considered one of the most anticipated applications of quantum computing that will revolutionize theoretical chemistry and other related fields. Using the Google Sycamore quantum processor, Google AI Quantum and collaborators performed a variational quantum eigensolver (VQE) simulation of two intermediate-scale chemistry problems: the binding energy of hydrogen chains (as large as H12) and the isomerization mechanism of diazene (see the Perspective by Yuan). The simulations were performed on up to 12 qubits, involving up to 72 two-qubit gates, and show that it is possible to achieve chemical accuracy when VQE is combined with error mitigation strategies. The key building blocks of the proposed VQE algorithm are potentially scalable to larger systems that cannot be simulated classically. Science, this issue p. 1084; see also p. 1054 Accurate quantum simulations of chemistry are performed using up to 12 superconducting qubits and 72 two-qubit gates. The simulation of fermionic systems is among the most anticipated applications of quantum computing. We performed several quantum simulations of chemistry with up to one dozen qubits, including modeling the isomerization mechanism of diazene. We also demonstrated error-mitigation strategies based on N-representability that dramatically improve the effective fidelity of our experiments. Our parameterized ansatz circuits realized the Givens rotation approach to noninteracting fermion evolution, which we variationally optimized to prepare the Hartree-Fock wave function. This ubiquitous algorithmic primitive is classically tractable to simulate yet still generates highly entangled states over the computational basis, which allowed us to assess the performance of our hardware and establish a foundation for scaling up correlated quantum chemistry simulations.

Gareth J. Owens, R. Singh, F. Foroutan et al.

Abstract Sol–gel chemistry offers a flexible approach to obtaining a diverse range of materials. It allows differing chemistries to be achieved as well as offering the ability to produce a wide range of nano-/micro-structures. The paper commences with a generalized description of the various sol–gel methods available and how these chemistries control the bulk properties of the end products. Following this, a more detailed description of the biomedical areas where sol–gel materials have been explored and found to hold significant potential. One of the interesting fields that has been developed recently relates to hybrid materials that utilize sol–gel chemistry to achieve unusual composite properties. Another intriguing feature of sol–gels is the unusual morphologies that are achievable at the micro- and nano-scale. Subsequently the ability to control pore chemistry at a number of different length scales and geometries has proven to be a fruitful area of exploitation, that provides excellent bioactivity and attracts cellular responses as well as enables the entrapment of biologically active molecules and their controllable release for therapeutic action. The approaches of fine-tuning surface chemistry and the combination with other nanomaterials have also enabled targeting of specific cell and tissue types for drug delivery with imaging capacity.

G. S. Manning

J. Lehn

I. Beletskaya, A. Cheprakov

A. Martell, M. Calvin

T. Geissman

Rony Abdi Syahputra, Asriadi, Arnika Gloria Br Sitorus et al.

MicroRNAs are essential post-transcriptional regulators of gene expression, playing dual roles in oncogenesis as either oncogenes or tumour suppressors. Aberrant miRNA expression is a critical factor in cancer progression, influencing tumour development, metastasis, resistance to apoptosis, and therapy evasion. Concurrently, therapeutic peptides have emerged as promising modulators of miRNA activity due to their specificity, low toxicity, and ability to interact with nucleic acids. This review provides of peptide-mediated modulation of miRNA pathways in cancer, emphasising strategies such as degradation of oncogenic miRNAs, stabilization of tumour-suppressive miRNAs, and the targeted delivery of miRNA therapeutics. These methodologies demonstrate the potential to reverse malignant phenotypes by reducing cell proliferation, suppressing metastasis, restoring normal cellular functions, and promoting apoptosis. The integration of peptide-based delivery systems with miRNA-targeted therapies represents a novel paradigm in precision oncology, addressing key challenges related to therapeutic specificity and systemic delivery.

U. Eisner, J. Kuthan

A. F. Crowther

Rishi Ram, Bhawna, Sanjeev Kumar et al.

IntroductionPesticides such as isoproturon are widely employed and represent a considerable environmental concern. The development of sustainable and efficient degrading techniques is crucial. Photocatalytic degradation employing semiconductor materials is a compelling solution. This study examines the synergistic advantages of heterojunction formation by synthesizing, characterizing, and improving the photocatalytic efficacy of Ag3PO4/SnO2 nanocomposites for the degradation of isoproturon.MethodsThe Ag3PO4/SnO2 nanocomposite was characterised using powder X-ray diffraction (PXRD), Fourier Transform Infrared Spectroscopy (FTIR), Scanning Electron Microscopy (SEM), Ultraviolet-Diffuse Reflectance Spectroscopy (UV-DRS) and X-ray Photoelectron Spectroscopy (XPS). The effective synthesis of the Ag3PO4/SnO2 heterojunction was confirmed by characterization data from various techniques (PXRD, FTIR, SEM, UV-DRS, XPS).Results and DiscussionElemental mapping confirmed uniform distribution of O, P, Ag, and Sn. High-resolution mass spectrometry (HRMS) was employed to analyse degradation products. The Ag3PO4/SnO2 nanocomposite exhibited improved photocatalytic degradation of isoproturon compared to its precursors. In contrast to 25% for pure SnO2 and 41% for Ag3PO4, over 97% degradation was achieved using Ag3PO4/SnO2 nanocomposite within 120 min of light irradiation under identical conditions. The synergistic effects of heterojunction formation significantly enhanced isoproturon degradation using the Ag3PO4/SnO2 nanocomposite. The heterojunction reduces electron-hole recombination rate and enhances photogenerated charge carriers for degradation via effective charge separation. The improved photocatalytic activity is ascribed to the increased surface area of the nanocomposite. The analysis of HRMS data revealed the degradation products. The findings demonstrate the efficacy of Ag3PO4/SnO2 nanocomposites as photocatalysts for environmental remediation, namely in the breakdown of pesticides.

Tongtong Yang, Xiaolong Yang, Nanxing Gao et al.

The usage of cheap crude H2 in proton-exchange membrane fuel cells (PEMFCs) is still unrealistic to date, due to the suffering of the current Pt based nano-catalysts from impurities such as CO in anode. Recently, synergistic active sites between single atom (SA) and nanoparticle (NP) have been found to be promising for overcoming the poisoning problem. However, lengthening the nanoparticle-single atom (SA–NP) interface, i.e., constructing high density synergistic active sites, remains highly challenging. Herein, we present a new strategy based on molecular fusion strategy to create abundant SA–NP interfaces, with high density SA–NP interfaces created on a two dimensional nitrogen doped carbon nanosheets (Ir-SACs&NPs/NC). Owing to the abundance of SA–NP interface sites, the catalyst was empowered with a high tolerance towards up to 1000 ​ppm CO in H2 feed. These findings provide guidelines for the design and construction of active and anti-poisoning catalysts for PEMFC anode.

Zhengyuan Yao, Gunhean Chong, Haixin Guo

Plant-based waste biomass with lignocellulose as an important component is produced in large quantities worldwide every year. The components of lignocellulose that typically exhibit high utilization value include cellulose and hemicellulose, as well as pentoses and hexoses derived from their hydrolysis. As a pretreatment for the hydrolysis process, delignification is a pivotal step to enhance cellulose/hemicellulose accessibility and achieve high yields of fermentable sugars. Additionally, deep eutectic solvents (DESs) are the most widely used solvents for delignification during biomass fractionation due to their clean and environmentally friendly attributes. DESs dissolve lignin by inducing a large amount of β-O-4 bond cleavage and partial carbon–carbon bond cleavage, retaining cellulose in the solid residue, while most of the hemicellulose is hydrolyzed in DES pretreatment. This article provides a comprehensive review of the influence of DESs in the lignocellulose separation process. Key factors such as lignin removal rate, sugar conversion rate, and product chemical structure are critically reviewed to assess the feasibility of employing DESs for lignocellulose separation.

Dan Wang, Xuebing Li, Yifan Li et al.

IntroductionThe increasing prevalence of recurrent spontaneous abortion (RSA) poses significant physical and psychological challenges for affected individuals. Quercetin, a natural plant flavonoid, shows promise in reducing miscarriage rates, yet its precise mechanism remains elusive. This study uses network pharmacology, molecular docking, and experimental validation to explore the molecular pathways through which quercetin mitigates RSA.MethodsQuercetin-related target genes were sourced from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP), and RSA target genes were retrieved from the Comparative Toxicogenomics Database (CTD), with overlapping targets identified using Venn diagrams. All genes were visualized using the STRING database, and core targets were selected with Cytoscape 3.7.3. Gene ontology and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were conducted using the DAVID and Reactome online resources. Subsequently, HTR-8/SVneo cells were stimulated with lipopolysaccharide (LPS) and treated with varying concentrations of quercetin (1, 5, and 10 μM), then subjected to CCK-8, wound healing, transwell, and annexin V-FITC/PI apoptosis assays. Reverse-transcription quantitative PCR was used to determine the mRNA expression levels of IL-1β, TNF-α, and IL-6 in LPS-induced cells post-quercetin intervention, and western blotting was used to measure AKT1, MMP9, and caspase-3 protein levels.ResultsA total of 139 quercetin-associated target genes were identified from the TCMSP database, and 98 disease-associated target genes were obtained from the CTD, resulting in 25 shared target genes. Gene ontology enrichment highlighted the involvement of these targets in positive regulation of apoptosis, response to hypoxia, and intrinsic apoptotic signaling pathway in response to DNA damage. KEGG pathway analysis indicated enrichment in pathways related to interleukin-4 and interleukin-13 signaling, cytokine signaling in the immune system, and apoptosis. Molecular docking studies revealed robust binding of quercetin with MMP9, AKT1, IL-1β, TNF, and caspase-3. In vitro experiments demonstrated that quercetin enhanced LPS-induced cell activity, fostering proliferation, migration, and invasion, and reducing apoptosis. Moreover, quercetin reduced IL-1β, TNF-α, and IL-6 mRNA expression, increased AKT1 and MMP9 protein levels, and reduced caspase-3 expression.ConclusionQuercetin could mitigate the incidence of RSA by modulating inflammatory responses and apoptotic processes, through upregulation of AKT1 and MMP9, and downregulation of caspase-3, IL-1β, TNF-α, and IL-6. Quercetin opens up a new way of thinking about treating RSA.

YanYing Zhang, YanYing Zhang, Tao Shen et al.

As a fungus with both medicinal and edible value, Wolfiporia cocos (F. A. Wolf) Ryvarden & Gilb. has drawn more public attention. Chemical components’ content fluctuates in wild and cultivated W. cocos, whereas the accumulation ability of chemical components in different parts is different. In order to perform a quality assessment of W. cocos, we proposed a comprehensive method which was mainly realized by Fourier transform near-infrared (FT-NIR) spectroscopy and ultra-fast liquid chromatography (UFLC). A qualitative analysis means was built a residual convolutional neural network (ResNet) to recognize synchronous two-dimensional correlation spectroscopy (2DCOS) images. It can rapidly identify samples from wild and cultivated W. cocos in different parts. As a quantitative analysis method, UFLC was used to determine the contents of three triterpene acids in 547 samples. The results showed that a simultaneous qualitative and quantitative strategy could accurately evaluate the quality of W. cocos. The accuracy of ResNet models combined synchronous FT-NIR 2DCOS in identifying wild and cultivated W. cocos in different parts was as high as 100%. The contents of three triterpene acids in Poriae Cutis were higher than that in Poria, and the one with wild Poriae Cutis was the highest. In addition, the suitable habitat plays a crucial role in the quality of W. cocos. The maximum entropy (MaxEnt) model is a common method to predict the suitable habitat area for W. cocos under the current climate. Through the results, we found that suitable habitats were mostly situated in Yunnan Province of China, which accounted for approximately 49% of the total suitable habitat area of China. The research results not only pave the way for the rational planting in Yunnan Province of China and resource utilization of W. cocos, but also provide a basis for quality assessment of medicinal fungi.

Pete D. Akers, Joël Savarino, Nicolas Caillon et al.

Snow accumulation rates in Antarctica can now be reconstructed from nitrate isotopes in snow and ice. This independent technique offers scientists a new tool for studying how Antarctic climate changed in the past and how it may change in the future.

Allali Aimad, Mohammed Bourhia, Hadin Hana et al.

Callosobruchus maculatus (Fab.) (C. maculatus) is one of the major pests of legume seeds in storage causing significant damage, leading to food insecurity and low income for farmers. This work was planned to develop eco-friendly agents from essential oils of Artemisia herba alba Asso. (AEO), Maticaria Recutita L. (MEO), and Dittrichia Viscosa L. (DEO) to control C. maculatus. To achieve this goal, essential oils (EOs) were extracted by hydro-distillation using Clevenger apparatus before being characterized by GC-MS. EOs were used for testing purposes using three different tests, namely, inhalation toxicity, contact toxicity, and repellency tests. GC-MS analysis of EOs showed the presence of 16 potentially active compounds in AEO and 38 in MEO, whilst 15 compounds were identified in DEO. AEO was higher in thujone (57.6%) and chrysanthenone (11.8%). Santolina alcohol (40.7%) and germacrene D (8.9%) were the major compounds identified in MEO, whereas isocostic acid (72.3%) was the chief compound of DEO. The obtained findings showed that the studied EOs showed considerable insecticidal activity against C. maculatus with a lethal dose (LC50) of 3.78, 8.86, and 14.34 μL/1 liter of air by AEO, MEO, and DEO, respectively. At 1 μL/1 liter of air, the oviposition reduction rate was 90.02%, 70.65%, and 48.23% by AEO, MEO, and DEO, respectively, whereas the emergence reduction rate was 87.32%, 60.08%, and 32.24% by AEO, MEO, and DEO, respectively. With increasing doses up to 20 μL/L, the reduction of individual emergence reached 98.8% by AEO of 24 h after treatment. AEO, MEO, and DEO showed significant repellent effects against adults of C. maculatus with repulsion percentages of 60.83%, 50.83%, and 72.5%, respectively. The outcome of this work suggests that the essential oils of the studied plants, particularly Artemisia herba alba Asso. oils, can constitute a natural and environmentally friendly alternative to develop new bioinsecticides for the control of C. maculatus.

Christina I. Gkountela, Stamatina N. Vouyiouka

Given the fossil fuel crisis and the steady consumption of finite resources, the use of green polymers is becoming necessary. However, the term “green” describes materials that present green properties (such as biological origin and/or biodegradability) and are produced via sustainable processes conducted under mild conditions and not requiring the use of chemical catalysts, toxic solvents or reagents. Truly green materials must combine these characteristics; consequently, enzymatically synthesized bio-based and/or biodegradable polymers can be characterized as truly green. The present review focuses on the most promising, commercially available aliphatic and alipharomatic polyesters that can be synthesized enzymatically. In particular, the recent developments in the enzymatic polymerization of PLA and PBS and alipharomatic furan-based polyesters (e.g., PBF) are herein analyzed. Based on this analysis, it can be concluded that important steps have been taken toward synthesizing sustainably green polymers. Still, it is necessary to evaluate the applied methods regarding their capability to be used on an industrial scale.