ChemistrySelect最新文献_第3页

An Efficient and Sensitive SPR-Based Method for Yellow Rust Detection in Wheat for Effective Forecasting and Management 一种高效灵敏的小麦黄锈检测方法，用于有效预测和管理

IF 2 4区化学

ChemistrySelect Pub Date : 2026-03-27 DOI: 10.1002/slct.202506406

Rizwana Rehsawla, Surbhi Jain, Monika Tomar, Neelam R Yadav, Savita Sharma

{"title":"An Efficient and Sensitive SPR-Based Method for Yellow Rust Detection in Wheat for Effective Forecasting and Management","authors":"Rizwana Rehsawla, Surbhi Jain, Monika Tomar, Neelam R Yadav, Savita Sharma","doi":"10.1002/slct.202506406","DOIUrl":"10.1002/slct.202506406","url":null,"abstract":"<div>\u0000 \u0000 <p><i>Puccinia striiformis</i> f. sp. tritici (Pst), is a fungal pathogen and causal agent of wheat stripe rust. This pathogen poses a significant threat to global wheat production. Traditional detection techniques often suffer from many limitations such as low sensitivity, high cost of the reagents, and time-consuming procedures. To overcome these challenges, we developed a Surface Plasmon Resonance (SPR)-based DNA biosensor for early detection of Pst. The sensor chip was prepared by depositing a 200 nm thick layer of zinc oxide (ZnO) over a gold-coated BK-7 glass prisms, with subsequent immobilization of single-stranded (ss) DNA probes for the Pst-specific ketopantoate reductase-like protein gene. The biosensor exhibited a detection range of 1–150 ng/µL with a sensitivity value of 0.18°/(ng/µL) and a detection threshold of 1 ng/µL. The biosensor demonstrated high specificity toward complementary target sequences with a usable reusability value up to 10 cycles with noted signal retention. In this paper, we present a first-in-scope demonstration of an SPR-based DNA biosensor for Pst detection providing a label-free, real-time detection scheme with low costs. Our developed platform bears considerable promise for implementation within forecasting systems as part of timely management protocols for wheat cultivation.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 13","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147579753","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Spectroscopic and DFT Investigation of the Phenylalanine–Adenine Molecular Complex: Potential Implications to Prostate Cancer 苯丙氨酸-腺嘌呤分子复合物的光谱和DFT研究：前列腺癌的潜在意义

IF 2 4区化学

ChemistrySelect Pub Date : 2026-03-27 DOI: 10.1002/slct.202507417

Irom Budha Singh, Th. Gomti Devi

{"title":"Spectroscopic and DFT Investigation of the Phenylalanine–Adenine Molecular Complex: Potential Implications to Prostate Cancer","authors":"Irom Budha Singh, Th. Gomti Devi","doi":"10.1002/slct.202507417","DOIUrl":"https://doi.org/10.1002/slct.202507417","url":null,"abstract":"<div>\u0000 \u0000 <p>Amino acid–nucleobase complexes provide fundamental insights into the mechanisms of biomolecular interactions, particularly those underlying drug–DNA and drug–protein binding. Understanding these interactions is essential for the rational design of therapeutics, especially anticancer agents that target nucleic acids or disrupt key DNA–protein complexes. The second most common disease diagnosed in men globally is prostate cancer (PCa). In this study, we investigate the interaction mechanism in the DL-phenylalanine-adenine complex, both of which are known for their anticancer properties and are being investigated as a possible active pharmaceutical ingredient for PCa. Spectroscopic techniques, density functional theory (DFT), and dispersion-corrected density functional theory (DFT-D3) methods were employed to elucidate the molecular interactions, hydrogen bonding, and electronic properties of the complex. Analyses such as molecular electrostatic potential mapping, frontier molecular orbitals, NCI-RDG, NLO, ELF, LOL, and vibrational studies confirm the presence of stable non-covalent interactions and a strong correlation between theoretical and experimental spectra. XRD analysis reveals the complex's monoclinic crystalline nature, and solubility tests show enhanced adenine solubility upon complexation. Toxicity and drug-likeness assessments support its potential as a drug candidate. Molecular docking with androgen receptor proteins (1E3G and 3RLJ) yielded strong binding affinities of –8.17 and –8.37 kcal/mol, respectively, indicating that the complex may serve as a promising therapeutic strategy against prostate cancer.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 13","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147666270","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

MgO Nanomaterials Exert Antibacterial Activity Through Combined Mechanical Damage and ROS-Mediated Oxidation MgO纳米材料通过机械损伤和ros氧化联合作用发挥抗菌活性

IF 2 4区化学

ChemistrySelect Pub Date : 2026-03-27 DOI: 10.1002/slct.202505324

Run Yuan, Jiao Zhao, Yan Zhang, Wei Fan, Xingyi Yu, Hongyan Liu, Yimin Zhu

{"title":"MgO Nanomaterials Exert Antibacterial Activity Through Combined Mechanical Damage and ROS-Mediated Oxidation","authors":"Run Yuan, Jiao Zhao, Yan Zhang, Wei Fan, Xingyi Yu, Hongyan Liu, Yimin Zhu","doi":"10.1002/slct.202505324","DOIUrl":"10.1002/slct.202505324","url":null,"abstract":"<div>\u0000 \u0000 <p>MgO nanomaterials have emerged as promising inorganic antibacterial agents due to their high efficiency, broad-spectrum activity, and biosafety. In this study, a series of MgO nanomaterials was synthesized via the solution combustion method by adjusting the molar ratio of magnesium nitrate (oxidant) and urea (fuel). Notably, the as-synthesized MgO nanomaterials exhibited excellent antibacterial activity without requiring high-temperature calcination. When the molar ratio of magnesium nitrate to urea was 1:5, the resulting MgO nanomaterial achieved >99% antibacterial efficacy against <i>E. coli</i> and <i>S. aureus</i> at a concentration of 500 ppm. To elucidate the underlying antibacterial mechanism, dialysis tube experiments and radical scavenger assays were conducted. The results revealed that the primary antibacterial action involved electrostatic adsorption of MgO nanomaterials onto bacterial cell walls, leading to mechanical damage and subsequent cell death. Furthermore, scavenger experiments confirmed that MgO nanomaterials induced the generation of reactive oxygen species (ROS) during the antibacterial process, which contributed to oxidative damage to bacterial cell membranes and intracellular biomacromolecules, thereby enhancing the overall antibacterial effect. The synergistic interplay of mechanical damage and ROS-mediated oxidative stress provides a mechanistic basis for the potent antibacterial performance of MgO nanomaterials, offering valuable insights for the design of advanced inorganic antibacterial agents.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 13","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147585306","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Ascorbic Acid Carbon Dots: A Fluorescent Nanomaterial for Anti-Counterfeiting and Bioimaging Applications 抗坏血酸碳点：用于防伪和生物成像的荧光纳米材料

IF 2 4区化学

ChemistrySelect Pub Date : 2026-03-27 DOI: 10.1002/slct.202505602

Megha Malik, Preeti Chand, Shubham Sharma, Abhinav Abhinav, Promod K. Mehta, Prashant Mishra, Tulika Prasad

{"title":"Ascorbic Acid Carbon Dots: A Fluorescent Nanomaterial for Anti-Counterfeiting and Bioimaging Applications","authors":"Megha Malik, Preeti Chand, Shubham Sharma, Abhinav Abhinav, Promod K. Mehta, Prashant Mishra, Tulika Prasad","doi":"10.1002/slct.202505602","DOIUrl":"https://doi.org/10.1002/slct.202505602","url":null,"abstract":"<div>\u0000 \u0000 <p>Semiconductor quantum dots (SQDs) are extensively used nanomaterial for sensing, electronics, drug delivery, and bioimaging. However, their poor aqueous solubility, lack of uniformity in synthesis, toxicity, and challenges in scalable fabrication frequently limit their applications. Carbon quantum dots (CDs) emerged as new safer alternatives to SQDs with comparable optical properties and diverse applications. Herein, fluorescent, biocompatible, and water-soluble, carbon dots were synthesized via cost-effective hydrothermal method using ascorbic acid (AA) as the sole precursor. The as-synthesized spherical 3–4 nm ascorbic acid-derived carbon dots (AA-CDs) exhibited maximum excitation at 340 nm, emission at 400 nm and displayed fluorescence quantum yield of ∼29.89% with average fluorescence lifetime decay of ∼1.12 ns. For technological domain, this study successfully formulated AA-CDs into anti-counterfeiting fluorescent ink that resembled conventional ink under visible light but exhibited bright blue fluorescence under UV excitation. Furthermore, AA-CDs displayed negligible toxicity toward both mycobacterial (e.g., <i>Mycobacterium marinum</i>) and mammalian (phorbol myristate acetate-treated human THP-1 macrophages) cells, supporting their safe applications in biomedicine. Rapid and efficient internalization of AA-CDs into <i>M. marinum</i> and THP-1 macrophage cells was evidenced by presence of bright blue fluorescence inside the cells, which highlighted their potential as nano-probe for real-time bioimaging and tracking cellular processes. Collectively, this study demonstrated AA-CDs as a proof-of-concept dual-function nanomaterial for applications across fluorescent ink-based security technology and nanomedicine.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 13","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147666269","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis of 2,2′-[Hexamethylenebis(iminomethyl)]diphenol Sorbent for the Removal of Copper(II) Ions From Water 2,2 ' -[亚甲基己亚甲基]二酚吸附剂的合成及其对水中铜离子的去除作用

IF 2 4区化学

ChemistrySelect Pub Date : 2026-03-27 DOI: 10.1002/slct.202506848

Leman Alkan, Gökhan Kök, Özgür Arar

引用次数: 0

Pr3+-Driven Dihydrophthalazine Synthesis and Its Application in Nitrophenol Sensing and Charge-Transfer Complex Formation: Insights from UV–Vis and DFT Study Pr3+驱动的二氢酞嗪合成及其在硝基酚传感和电荷转移络合物形成中的应用：来自UV-Vis和DFT研究的见解

IF 2 4区化学

ChemistrySelect Pub Date : 2026-03-27 DOI: 10.1002/slct.202507505

Niharendu Barman, Rumana Parveen, Rinku Chakrabarty

{"title":"Pr3+-Driven Dihydrophthalazine Synthesis and Its Application in Nitrophenol Sensing and Charge-Transfer Complex Formation: Insights from UV–Vis and DFT Study","authors":"Niharendu Barman, Rumana Parveen, Rinku Chakrabarty","doi":"10.1002/slct.202507505","DOIUrl":"10.1002/slct.202507505","url":null,"abstract":"<div>\u0000 \u0000 <p>Development of efficient and sustainable catalytic method has been of keen interest in the area of green synthesis. Herein, we report for the first time, Pr<sup>3+</sup> mediated rearrangement of phenolphthalein hydrazide to its corresponding dihydrophthalazine and its application toward sensing of nitrophenols have also been explored. The sensing performance of the dihydrophthalazine ligand was evaluated toward o-nitrophenol, <i>p</i>-nitrophenol, and 2,4,6-trinitrophenol that is, picric acid. The ligand exhibited marked selectivity for picric acid as evidenced by the appearance of a new charge-transfer absorption band through π–π stacking interaction at ∼360 nm in the UV–vis spectrum. The binding stoichiometry between dihydrophthalazine and picric acid was elucidated using the Job plot method based on UV–vis spectroscopic measurement. Additionally, the synthesized dihydrophthalazine demonstrated sensitivity toward strong bases, displaying a visible color change from light pink to light purple. Furthermore, as an electron-rich donor, dihydrophthalazine forms a charge transfer complex with the electron deficient acceptor picric acid, which is corroborated by both experimental (UV–vis spectroscopy) and theoretical (DFT) calculations.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 13","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147585183","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Correction to “Next-Generation Paradigm in Dental Implants: Mechanistic Insights and Translational Innovations for Oral Rehabilitation” 对“下一代牙种植体范式：口腔康复的机制见解和转化创新”的更正

IF 2 4区化学

ChemistrySelect Pub Date : 2026-03-27 DOI: 10.1002/slct.73138

引用次数: 0

De Novo Design and In Silico Validation of New Inhibitors Against PIKfyve as a Treatment for Cancer and Viral Diseases 新的抗PIKfyve抑制剂治疗癌症和病毒性疾病的从头设计和计算机验证

IF 2 4区化学

ChemistrySelect Pub Date : 2026-03-27 DOI: 10.1002/slct.202505425

Priyanka Andola, Lalitha Guruprasad

{"title":"De Novo Design and In Silico Validation of New Inhibitors Against PIKfyve as a Treatment for Cancer and Viral Diseases","authors":"Priyanka Andola, Lalitha Guruprasad","doi":"10.1002/slct.202505425","DOIUrl":"https://doi.org/10.1002/slct.202505425","url":null,"abstract":"<div>\u0000 \u0000 <p>The phosphatidylinositol 3-phosphate 5-kinase (PIKfyve), is a key enzyme in the phosphoinositide signaling pathway, which plays a crucial role in the development of various cancers and viral diseases. The essential role of small molecules that inhibit this enzyme is limited, which further complicates the design of effective and selective inhibitors. In this study, we employed a BREED-based de novo ligand design strategy after the detection of a binding pocket in PIKfyve. The BREED-based molecules were subjected to pharmacokinetic and docking studies. From molecular dynamics (MD) simulations, the hit molecules were observed to exhibit stable behavior in complex with the protein and retain favorable interactions at the binding site. These molecules were also assessed on the synthesizability scale, through reaction-based enumeration, to determine their ease of synthesis. Overall, the study undertaken describes a de novo hybridization approach that automates the inhibitor design process to reduce the time for producing reliable results when there is limited information about inhibitors in the literature. The selected candidate molecules reveal molecular insights into the inhibition mechanism of PIKfyve.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 13","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147666281","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Stress Distribution and Heat Transfer of Steel Alloys Insights Into Gas Turbine Compressor Stator Blade Performance and Failure Mechanisms 钢合金的应力分布和传热对燃气轮机压气机定子叶片性能和失效机理的影响

IF 2 4区化学

ChemistrySelect Pub Date : 2026-03-27 DOI: 10.1002/slct.202506438

Nityanando Mahato, Rayapati Subbarao

{"title":"Stress Distribution and Heat Transfer of Steel Alloys Insights Into Gas Turbine Compressor Stator Blade Performance and Failure Mechanisms","authors":"Nityanando Mahato, Rayapati Subbarao","doi":"10.1002/slct.202506438","DOIUrl":"https://doi.org/10.1002/slct.202506438","url":null,"abstract":"<div>\u0000 \u0000 <p>During gas turbine operations, compressor blades play a crucial role in power generation. Here, we address the issue of high pressure, rotational speed, and temperatures which can lead to material deterioration in compressor stator blades. In this study, a comprehensive numerical investigation is conducted to estimate the thermal and structural characteristics of gas turbine compressor stator blades made from AISI 403 martensitic stainless steel and its niobium-enhanced version, AISI 403 + Nb. Finite elements based couples thermo-mechanical simulation is conducted elements in COMSOL Multiphysics to inspect thermal conduction, temperature variations, structural changes, and the generation of stress during the operation of gas turbines. The comparative study reveals that the inclusion of niobium markedly enhances the thermal characteristics of the alloy. The AISI 403 + Nb blade exhibits a more consistent temperature distribution and diminished thermal gradients, resulting in decreased thermal stresses and enhanced structural integrity. Furthermore, the overall deformation is less than that of standard AISI 403, indicating improved durability against thermo-mechanical loading. These findings affirm that AISI 403 + Nb is a promising material for long-lasting and sustainable applications in compressor stator blades.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 13","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147666289","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Design and Synthesis of New Quinazoline Hybrid Molecules as EGFR Targeting Anti-Breast Cancer Agents 新型喹唑啉杂化分子EGFR靶向抗乳腺癌药物的设计与合成

IF 2 4区化学

ChemistrySelect Pub Date : 2026-03-27 DOI: 10.1002/slct.202507086

Pandaga Saidulu, Srinivas Bandari, Krishnareddy Valluru, Ravinder Manchal

{"title":"Design and Synthesis of New Quinazoline Hybrid Molecules as EGFR Targeting Anti-Breast Cancer Agents","authors":"Pandaga Saidulu, Srinivas Bandari, Krishnareddy Valluru, Ravinder Manchal","doi":"10.1002/slct.202507086","DOIUrl":"https://doi.org/10.1002/slct.202507086","url":null,"abstract":"<div>\u0000 \u0000 <p>In the present work, we described the synthesis of some quinazoline-1,2,3-triazole hybrids (<b>5a-o</b>) and their structures were analysed by <sup>1</sup>H NMR, <sup>13</sup>C NMR and Mass spectral analysis. These hybrids were further screened for their in vitro anti-breast cancer activity against two human breast cancer cell lines which includes MCF-7 and MDA-MB-231. The results indicated that compounds <b>5d</b> and <b>5e</b> showed more activity than the standard drug 5-fluorouracil (5-FU) against two breast cancer cell lines. Also, compound <b>5b</b> has shown almost similar activity against two cancer cell lines to the positive control. Further, compound <b>5e</b> showed comparable inhibition against tyrosine kinase EGFR to the standard drug erlotinib. Furthermore, molecular docking studies exposed the important binding interactions of compounds <b>5b</b>, <b>5d</b> and <b>5e</b> with the EGFR protein (PDB ID: 4HJO). Finally, compounds <b>5b</b>, <b>5d,</b> and <b>5e</b> followed Lipinski, Ghose, Veber, and Egan rule without deviation.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 13","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147666333","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0