ChemistrySelect最新文献_第10页

Green Synthesis of Carbon Quantum Dots with Good Photoluminescence Properties from Prosopis farcta and Their Applications as Fe3+ Ion Detectors and Optical Nanothermometers

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-20 DOI: 10.1002/slct.202405433

Chiayee Salih Ajaj

{"title":"Green Synthesis of Carbon Quantum Dots with Good Photoluminescence Properties from Prosopis farcta and Their Applications as Fe3+ Ion Detectors and Optical Nanothermometers","authors":"Chiayee Salih Ajaj","doi":"10.1002/slct.202405433","DOIUrl":"https://doi.org/10.1002/slct.202405433","url":null,"abstract":"Carbon quantum dots (CQDs) derived from biological sources have gained a great attention in healthcare and environmental applications, including biosensing bioimaging, electrocatalytic oxidation, and metal ion detection. In this study, for the first-time, the fabrication of water-soluble CQDs is reported using Prosopis farcta as a natural precursor via a one-pot hydrothermal synthesis. The green-synthesized CQDs were characterized in terms of their functional groups and morphology. Transmission electron microscopy (TEM) revealed an average particle size of 1.95 nm, while spectroscopic analysis confirmed a strong fluorescence emission with a quantum yield (QY) of 27.6%. The CQDs possess carbonaceous cores with surface functional groups and show a maximum green emission wavelength at 495 nm. Particularly, the characterized CQDs show excellent sensitivity toward Fe3⁺ ions, leading to fluorescence quenching, enabling the development of a facile and efficient fluorescent sensing method for Fe3⁺ detection. This sensor demonstrated a linear response in the range of 0.1–0.5 µM with a detection limit as low as 15 nM. Furthermore, the method was successfully adapted for the analysis of environmental water samples, achieving satisfactory recovery rates. This work introduces a novel, eco-friendly approach to CQD synthesis from Prosopis farcta and presents a promising strategy for highly sensitive and selective Fe3⁺ detection, with potential applications in optical nano-thermometry and environmental monitoring.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 12","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143688912","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

Investigation of Corn Biomass/Polyvinyl Alcohol Based Bio-electrolyte for Lithium-ion Conducting Battery

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-20 DOI: 10.1002/slct.202405971

K. Suvarnna, P. Dhanushiya, S. Shanjitha, S. Selvasekarapandian, Dr. S. Jone Kirubavathy

引用次数: 0

“2-Hydroxy-N-Methyl-Phenylquinolin-3-Amine” and “Synthesis, FT-IR VEDA, DFT Quantum Reactivity, Molecular Interactions, Molecular Docking against Leukemia Virus, and ADME/Tox Investigation”

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-20 DOI: 10.1002/slct.202404418

Maniyan Vijayarathinam, Alagesan Kannan, Pachaimuthu Akilan, Venkatachalan Chandrasekaran, Thanthoni Gunasekaran

{"title":"“2-Hydroxy-N-Methyl-Phenylquinolin-3-Amine” and “Synthesis, FT-IR VEDA, DFT Quantum Reactivity, Molecular Interactions, Molecular Docking against Leukemia Virus, and ADME/Tox Investigation”","authors":"Maniyan Vijayarathinam, Alagesan Kannan, Pachaimuthu Akilan, Venkatachalan Chandrasekaran, Thanthoni Gunasekaran","doi":"10.1002/slct.202404418","DOIUrl":"https://doi.org/10.1002/slct.202404418","url":null,"abstract":"A greener, efficient approach has been developed to synthesize the biologically active 2-hydroxyphenyl quinoline. The structure is confirmed through detailed spectral analyzes, including FT-IR, ¹H-NMR, ¹3C-NMR, and GC-MS techniques. Structural validation is further performed by comparing experimental data with theoretical results obtained through Vibrational Energy Distribution Analysis (VEDA) software, which facilitates PEDbased on FT-IR wavenumbers. DFT calculations optimize structural parameters and analyze frontier molecular orbitals (FMOs). Topological analyzes, including molecular electrostatic potential surface (MEPS) mapping, Mulliken atomic charge analysis, while reduced density gradient (RDG) analysis identifies van der Waals interactions. Additional analyzes, including electron localization function (ELF) and localized orbital locator (LOL), highlighting NLO properties, B3LYP/6–31G(d,p)/Lanl2DZ calculations of NMR chemical shifts for both free and interacting molecular structures proved highly promising in assisting experimentalists with structure identification. Molecular docking studies of- demonstrate its mechanism of action as a potential inhibitor of the Moloney murine leukemia virus cancer protease (PDB ID: 1MN8). The compound exhibits a strong binding affinity with the ligand-receptor complex. Furthermore, its ADME-Tox descriptors are analyzed and compared with FDA-approved phenylquinoline drugs, Mitapivat and Olutasidenib, showing favorable pharmacokinetic properties. These findings suggest the compound's potential as a promising candidate for developing active therapeutic agents.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 12","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143689144","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

DFT-Based Ab Initio Calculations of Structural, Electronic, Mechanical, and Optical Properties of Ga-based Fluoroperovskite GaXF3 (X = Ca and Sr)

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-20 DOI: 10.1002/slct.202404985

Toufik Karafi, El Mustapha Hrida, Mohamed Idiri, Youssef Didi, Abdellah Tahiri, Rodouan Touti, Mohamed Naji

{"title":"DFT-Based Ab Initio Calculations of Structural, Electronic, Mechanical, and Optical Properties of Ga-based Fluoroperovskite GaXF3 (X = Ca and Sr)","authors":"Toufik Karafi, El Mustapha Hrida, Mohamed Idiri, Youssef Didi, Abdellah Tahiri, Rodouan Touti, Mohamed Naji","doi":"10.1002/slct.202404985","DOIUrl":"https://doi.org/10.1002/slct.202404985","url":null,"abstract":"This study presents a comprehensive analysis of the structural, mechanical, electronic, and optical properties of GaXF3 compounds (where X = Ca and Sr), which belong to the perovskite halogenide family with gallium as the base element. The structural stability of GaCaF3 and GaSrF3 was confirmed through Birch–Murnaghan equation-of-state optimization using density functional theory (DFT) implemented in CASTEP. Mechanically, these compounds exhibit notable ductility, scratch resistance, anisotropy, mechanical stability, and high resistance to plastic deformation. The electronic band structures reveal insulating behavior, with direct band gaps of 4.1 eV for GaCaF3 and 4 eV for GaSrF3 at the M-M symmetry points. To further understand the interactions between different electron states, total density of states (TDOS) and partial density of states (PDOS) analyses were conducted. The wide direct band gaps provide a detailed basis for studying the compounds' optical properties, showing significant optical absorption and conduction in high-energy spectra, while allowing transparency for low-energy photons. These findings suggest that GaCaF3 and GaSrF3 are promising materials for advanced electronic devices and energy storage applications, offering a foundation for future research in photocatalysis and optoelectronics.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 12","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143689175","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 SiC─SiO2─Si Nanocomposites from Natural Resources and Waste for Corrosion Resistance and Circular Economy

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-20 DOI: 10.1002/slct.202405173

Nehal Bargout, Abd El-Hady B. Kashyout, Magdy A. M. Ibrahim, Mohamed A. Hassaan, Ahmed El Nemr

{"title":"Synthesis of SiC─SiO2─Si Nanocomposites from Natural Resources and Waste for Corrosion Resistance and Circular Economy","authors":"Nehal Bargout, Abd El-Hady B. Kashyout, Magdy A. M. Ibrahim, Mohamed A. Hassaan, Ahmed El Nemr","doi":"10.1002/slct.202405173","DOIUrl":"https://doi.org/10.1002/slct.202405173","url":null,"abstract":"SiC─SiO2─Si (SCSOS) nanocomposites have recently significantly improved the corrosion resistance of metals through different treatments. The most promising aspect of SCSOS nanostructures is their ability to reduce corrosion due to their chemical inertness behavior, including high thermal stability, unique optical and electronic characteristics, and good mechanical strength and hardness. This review provides a comprehensive overview of different SCSOS powders products from natural resources and waste. It illustrates each compound's synthesis mechanisms and optimization parameters, such as carbon thermal reduction, sol–gel processes, chemical vapor deposition, laser synthesis, and laser ablation. It is observed that the optimization parameters are crucial in controlling the final product type. SCSOS nanocomposites, whether used together or individually, can effectively protect metals from corrosion in various environments, including seawater. This protection can be achieved through several methods: electrochemical, etching, dip coating, or spin coating. Finally, the synthesis of SiC from marine sponge-derived silicon presents an innovative and sustainable strategy aligned with the principles of the circular economy, offering effective management of aquatic resources while reducing waste and minimizing environmental impact.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 12","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143688915","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

Integrating Atom-Based 3D-QSAR, Molecular Docking, and Molecular Dynamics: A Multistep Approach for the Discovery of Potent Adenosine A2A Receptor Antagonists

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-20 DOI: 10.1002/slct.202403808

Sachithra Thazhathuveedu Sudevan, Namitha Chandran, Vishnu Vasanthi Radhakrishnan, Sandeep Bindra, Aneesh Thankappan Presanna, Naseer Maliyakkal, Mohamed A. Abdelgawad, Ahmed H. El-Ghorab, Samy Selim, Daniela Trisciuzzi, Nicola Gambacorta, Orazio Nicolotti, Bijo Mathew

{"title":"Integrating Atom-Based 3D-QSAR, Molecular Docking, and Molecular Dynamics: A Multistep Approach for the Discovery of Potent Adenosine A2A Receptor Antagonists","authors":"Sachithra Thazhathuveedu Sudevan, Namitha Chandran, Vishnu Vasanthi Radhakrishnan, Sandeep Bindra, Aneesh Thankappan Presanna, Naseer Maliyakkal, Mohamed A. Abdelgawad, Ahmed H. El-Ghorab, Samy Selim, Daniela Trisciuzzi, Nicola Gambacorta, Orazio Nicolotti, Bijo Mathew","doi":"10.1002/slct.202403808","DOIUrl":"https://doi.org/10.1002/slct.202403808","url":null,"abstract":"The rational design of adenosine A2A receptor antagonists offers a non-dopaminergic approach to alleviate symptoms of Parkinson's disease (PD). Preclinical studies indicate that A2A antagonists may inhibit neuronal loss, although human studies are essential for validating effectiveness. This research focuses on optimizing ligands for the A2A receptor through a multifaceted method uniting 3D quantitative structure–activity relationship (QSAR) modeling, molecular docking, binding energy calculations, molecular dynamics (MD) simulations, and interaction analysis. A robust atom-based 3D-QSAR model was developed, achieving predictive performance metrics (R2 = 0.80, Q2 = 0.65) and identifying key structural features associated with bioactivity. Screening 3,958 compounds, five lead molecules (CHEMBL16687, 113142, 1760901, 4289874, 482436) were prioritized based on binding energies (ranging from −12.938 to −9.986 kcal/mol). Binding affinity confirmations through MMGBSA highlighted significant electrostatic and van der Waals interactions. A 200 ns MD simulation assessed the stability of these compounds, with CHEMBL4289874 showcasing exceptional stability and occupying the smallest phase space in principal component analysis (PCA), indicating superior stability relative to the other compounds. 2D interaction diagrams elucidated critical ligand-residue interactions fundamental to maintaining structural integrity. This comprehensive investigation positions CHEMBL4289874 as an exceptionally promising candidate for further development in PD treatment.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 12","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143688913","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

Virtual Screening and Molecular Simulation Uncover Potent Traditional Chinese Medicine Small Molecules Against SARS-CoV-2 Mpro

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-20 DOI: 10.1002/slct.202405037

Di Han, Hongkun Yang, Yunlong Gao, Yiwei Xue, Fengxiang Liu, Meiting Wang, Jiarui Lu, Taigang Liu, Yongtao Xu

{"title":"Virtual Screening and Molecular Simulation Uncover Potent Traditional Chinese Medicine Small Molecules Against SARS-CoV-2 Mpro","authors":"Di Han, Hongkun Yang, Yunlong Gao, Yiwei Xue, Fengxiang Liu, Meiting Wang, Jiarui Lu, Taigang Liu, Yongtao Xu","doi":"10.1002/slct.202405037","DOIUrl":"https://doi.org/10.1002/slct.202405037","url":null,"abstract":"The binding pocket of the main protease (Mpro) is highly conserved and recognized as a promising target for designing anti-COVID-19 inhibitors. Given the significant role of traditional Chinese medicine in combating SARS-CoV-2, over 20,000 small molecules derived from traditional Chinese medicine were virtually screened against Mpro, resulting in the identification of TCM11135 (Hc1), TCM20595 (Hc2), TCM22179 (Hc3), and TCM22701 (Hc4) in the present study. Subsequent binding free energy calculations based on molecular dynamics simulations indicated that Hc1 and Hc4 exhibit favorable binding affinities for Mpro. By employing binding free energy decomposition and hydrogen bond analysis, this study uncovered the key residues in Mpro that contribute significantly to the binding energy or form hydrogen bonds with Hc1 and Hc4, thereby providing valuable insights for the optimization of these compounds. Additionally, the predicted ADME/T properties of Hc1 and Hc4 were found to be satisfactory, exhibiting favorable pharmacokinetic characteristics and no apparent toxicity. Therefore, Hc1 and Hc4 should be novel potent Mpro inhibitor lead compounds.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 12","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143688914","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

A Self-Assembled Trinuclear Co(II) Catalyst for Efficient C─H Activation of Benzaldehydes under Solvent-Free Condition

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-20 DOI: 10.1002/slct.202500127

Sourajyoti Ray, Shyam Goswami, Ankur K Guha, Purabi Sarmah, Sanchay J Bora

{"title":"A Self-Assembled Trinuclear Co(II) Catalyst for Efficient C─H Activation of Benzaldehydes under Solvent-Free Condition","authors":"Sourajyoti Ray, Shyam Goswami, Ankur K Guha, Purabi Sarmah, Sanchay J Bora","doi":"10.1002/slct.202500127","DOIUrl":"https://doi.org/10.1002/slct.202500127","url":null,"abstract":"A trinuclear, self-assembled Co(II) coordination solid with the formula [Co3(BTC)2(BPY)4(H2O)10.]· BPY 4H2O (1) [BTC = 1,3,5-benzenetricarboxylate, BPY = 4,4′-bipyridine] has been developed. Diffraction studies revealed that (1) features two crystallographically distinct Co2+ centers connected through BPY bridges, resulting in a trinuclear complex structure. The centrosymmetric trinuclear [Co3(BTC)2(BPY)4] unit together with uncoordinated BPY molecules generate a 2D stacked structure. Theoretical calculations also support noncovalent interactions between the aromatic ring of uncoordinated BPY units and the trinuclear unit, as well as H-Bonding interactions. The compound 1 exhibits remarkable catalytic activity that facilitates the C─H activation of benzaldehyde in the presence of TBHP, yielding symmetric anhydrides. This green approach demonstrates a broad substrate scope under solvent-free conditions (water is added for solid reactant substrates). The investigated catalytic protocol is homogenous, straightforward, and efficient. In addition to that, mechanistic studies suggest that the catalytic reactions follow a radical pathway. This protocol also features short reaction time along with wide functional group tolerance, highlights its practical utility.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 12","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143689177","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

Interfacial Engineering of Hierarchical Iron Oxysulfide Integrated MoS2 Heterostructures for Enhanced Oxygen Evolution Electrocatalysis

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-20 DOI: 10.1002/slct.202404897

Xiaoli Shi, Yong Li, Yanhui Lu, Prof. Xu Yu

{"title":"Interfacial Engineering of Hierarchical Iron Oxysulfide Integrated MoS2 Heterostructures for Enhanced Oxygen Evolution Electrocatalysis","authors":"Xiaoli Shi, Yong Li, Yanhui Lu, Prof. Xu Yu","doi":"10.1002/slct.202404897","DOIUrl":"https://doi.org/10.1002/slct.202404897","url":null,"abstract":"Interfacial engineering plays a key role in enhancing the performance of electrocatalysts for the oxygen evolution reaction (OER). In this study, we report the development of a hierarchical heterostructure composed of iron oxysulfides integrated with MoS₂ on nickel foam (Fe-SO@MoS2/NF) to serve as an advanced OER electrocatalyst. The vertically aligned morphology by growing layered MoS₂ on iron oxysulfides can facilitate efficient mass transport, accelerate reaction kinetic and improve ion diffusion at the catalyst-electrolyte interface. Surface modification at the interface is favorable to improving the conductivity and boosting the catalytic activity. Electrochemical measurements reveal that the optimized heterostructure demonstrates superior OER performance, with a low overpotential of 253 mV at 10 mA cm−2 and Tafel slope of 62.1 mV dec−1. The enhanced catalytic activity can be attributed to the well-engineered interface between iron oxysulfides and MoS₂, which promotes rapid electron transfer and stabilizes the catalyst under operational conditions. Furthermore, the long term stability of the catalyst under alkaline conditions highlights its potential for industrial water-splitting applications. This work gives a comprehensive understanding of the role of interfacial engineering in hierarchical heterostructures and opens new avenues for designing efficient transition metal oxysulfides-based OER electrocatalysts.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 12","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143689179","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

Metal-Free Electrochemical Reduction of Nitroquinazoline Derivatives towards Synthesis of Afatinib and Dacomitinib 无金属电化学还原硝基喹唑啉衍生物以合成阿法替尼和达科米替尼

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-20 DOI: 10.1002/slct.202404723

Yusuf Eka Maulana, Ade Danova, Elvira Hermawati, Anita Alni

引用次数: 0