ChemistrySelect最新文献_第5页

Synthesis, Characterization, Computational, and Photophysical Investigation of Novel Pyran-Azo Bridged Benzothiazoles and Their Biological Studies

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-04 DOI: 10.1002/slct.202404988

Vinay K. K., Yadav D. Bodke, Shivakumar Naik, Udayakumar Dalimba

{"title":"Synthesis, Characterization, Computational, and Photophysical Investigation of Novel Pyran-Azo Bridged Benzothiazoles and Their Biological Studies","authors":"Vinay K. K., Yadav D. Bodke, Shivakumar Naik, Udayakumar Dalimba","doi":"10.1002/slct.202404988","DOIUrl":"https://doi.org/10.1002/slct.202404988","url":null,"abstract":"In this study, we reported the synthesis of novel heterocyclic azo dyes 4(a-h) by the conventional diazo-coupling reaction of 4-hydroxy-6-methyl-2-pyrone with various benzothiazole amines. The molecular structures of the target molecules were precisely assessed using different spectroscopic (FT-IR, NMR, and HRMS) studies. Through density functional theory (DFT) study, molecular geometry, frontier molecular orbitals, global reactivity parameters, and molecular electrostatic potential regions were investigated to explore the electronic properties of azo dyes. The in vitro antimycobacterial screening of target compounds was tested against M. tuberculosis, and the results showed that compounds 4b and 4e exhibited promising activity with MIC of 3.25 µg mL−1. Compound 4b exhibited significant activity against S. aureus and S. mutans, with MIC values of 0.0195 and 0.625 mg mL−1, respectively. Compounds 4b and 4e exhibited similar sensitivity to the tested fungal strain A. niger, with a MIC of 0.0195 mg mL−1. The in silico molecular docking study was conducted against the receptor enoyl-ACP reductase to evaluate the binding affinity of the target compounds; derivatives 4b and 4e showed the highest docking scores of −9.2 and −9.1 kcal mol−1, respectively. Furthermore, the active compounds 4b and 4e exhibited low cytotoxicity, and none of them posed harm to normal cells.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 13","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143778345","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

Nanoscale Zerovalent Iron Grafted with Graphene Oxide: A Dye Adsorption Study

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-04 DOI: 10.1002/slct.202405196

Pasan Subasinghe, Khairul Anwar Mohamad Said, Md. Rezaur Rahman, Zainal Abdin Talib

{"title":"Nanoscale Zerovalent Iron Grafted with Graphene Oxide: A Dye Adsorption Study","authors":"Pasan Subasinghe, Khairul Anwar Mohamad Said, Md. Rezaur Rahman, Zainal Abdin Talib","doi":"10.1002/slct.202405196","DOIUrl":"https://doi.org/10.1002/slct.202405196","url":null,"abstract":"Methylene blue (MB) removal from aqueous solutions were studied using nanoscale zero valent iron/graphene oxide (nZVI/GO) composites, which were synthesized. Nanoscale zero valent iron (nZVI) and graphene oxide (GO) were used for comparison. It was followed by Fourier-transform infrared spectroscopy (FTIR) analysis and followed by Scanning electron microscope analysis (SEM), X-ray diffraction (XRD) and Brunauer–Emmett–Teller (BET) analysis for sample characterization. The variable in this case included the initial concentration of MB, which was varied from 200, 250, and 300 mg/L and the contact time, which was varied between 0–90 min. The pH and mass of adsorbent was kept constant at 7 and 0.5 g respectively. Outcomes were indicative that the highest removal of MB was at 92.75% for nZVI/GO composite at 200 mg/L of MB. The experimental data was fitted on to the Langmuir, Freundlich and BET adsorption isotherm models which gave R2 > 0.95. This can be attributed to high favorability of adsorption taking place in many layers. The nZVI/GO adsorbent would follow the pseudo-first-order kinetic model showing an R2 value of 0.99, 0.94, and 0.93 for from 200, 250, and 300 mg/L of MB, respectively. Furthermore, Boyd's external diffusion equation model was applied to calculate the external diffusion. The finding indicated high external diffusion with R2 > 0.99. The results from this paper are attributed to the simplistic generation of nZVI/GO composite and its effect on the removal of MB from aqueous solution. The significance of this study would be that nZVI/GO composites have been only recently being experimented for dye removal and are proving to be an extremely efficient form of adsorption according to recent studies.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 13","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/slct.202405196","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143778347","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Photocatalytic Degradation of BPA by Z-Type Heterojunction FeTiO3@G-C3N4 Under Visible Light

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-04 DOI: 10.1002/slct.202406032

Ziyi Yang, Jinhai Yuan, Chunyan Zhong, Xiaopeng Hou, Qi Sun, Mi Zhang, Yongquan Wu, Xihong Wang, Shengwei Guo, Tianyi Long

{"title":"Photocatalytic Degradation of BPA by Z-Type Heterojunction FeTiO3@G-C3N4 Under Visible Light","authors":"Ziyi Yang, Jinhai Yuan, Chunyan Zhong, Xiaopeng Hou, Qi Sun, Mi Zhang, Yongquan Wu, Xihong Wang, Shengwei Guo, Tianyi Long","doi":"10.1002/slct.202406032","DOIUrl":"https://doi.org/10.1002/slct.202406032","url":null,"abstract":"In this study, single-phase g-C3N4 and FeTiO3 catalysts were synthesized by thermal polymerization and hydrothermal methods, and FeTiO3@g-C3N4 binary composites were successfully constructed by hydrothermal method. The crystal structure, morphology, and photoelectric properties of the samples were characterized in all aspects by characterization methods such as XRD, FI-IR, SEM, XPS, BET, UV–vis, and PL, and the effects of different doping ratios, catalyst injection, initial concentration of pollutants, pH, and light source on the degradation performance of bisphenol A (BPA) were investigated. It was shown that spherical chalcogenide FeTiO3 particles were successfully loaded on the lamellar g-C3N4 surface to form a composite catalyst with a specific surface area of 18.403 m2/g and a pore size of 14.636 nm. FeTiO3@g-C3N4 (1:3) achieved 65.59% degradation of 20 mg/L BPA solution under visible light and maintained 58.38% removal after four cycles, in which ·O2− and ·OH radicals were the main active species, and the degradation process conformed to the quasi-primary kinetic model. In this research, a Z-scheme heterojunction is constructed to improve the electron transport path and effectively slow down the recombination of photogenerated electrons and holes, which provides a feasible pathway for the efficient degradation of novel pollutants, such as BPA, and opens up a new direction for photocatalytic pollution treatment.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 13","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143778419","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

Characterization of Structure and Biological Activity of Cyclotide Mram 4: A Plant-Derived Peptide

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-04 DOI: 10.1002/slct.202405793

Nguyen Thai Huynh, Tam T. T. Tran, Son H. Pham, Tu V. Tran, Nhu T.Q. Ngo, Tuan H.N. Nguyen, Henry Bui, Tien T. Dang

{"title":"Characterization of Structure and Biological Activity of Cyclotide Mram 4: A Plant-Derived Peptide","authors":"Nguyen Thai Huynh, Tam T. T. Tran, Son H. Pham, Tu V. Tran, Nhu T.Q. Ngo, Tuan H.N. Nguyen, Henry Bui, Tien T. Dang","doi":"10.1002/slct.202405793","DOIUrl":"https://doi.org/10.1002/slct.202405793","url":null,"abstract":"Cyclotides are a class of peptides generated from plants that exhibit a wide range of biological activity. This study seeks to isolate and characterize cyclotide mram 4 from the stem of Vietnamese Viola dalatensis Gadnep, employing extraction with 50% acetonitrile in miliQ-water containing 1% formic acid, followed by salt precipitation, RP-HPLC, LC–MS, and LC–MS/MS methods. A mixture of cyclotides and mram 4 shown significant antibacterial efficacy against Bacillus subtilis and Listeria ivanovii. The MIC results demonstrated the inhibitory effect of mram 4 on the growth of the specified bacteria, producing values of 0.63 µM for both B. subtilis and L. ivanovii. L. ivanovii is a strain that has not been previously examined in relation to cyclotides. The results show that a cyclotide mixture exhibits α-amylase inhibitory activity (IC50 = 32.65 ± 0.55 mg/mL), indicating its potential for future antidiabetic applications. The homological model of the 3D structure of mram 4 was constructed utilizing AlphaFoldDB structures as templates inside the SWISS-MODEL homology modeling framework.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 13","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143778418","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

Selective, Sensitive, and Fast Acetone Sensing Using Ternary Metal Chalcogenide PbSnSe2 Nanoflake at Room Temperature

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-04 DOI: 10.1002/slct.202500562

Qaisar Abbas, Syed Mesam Tamar Kazmi, Chuanbo Li, Xiulai Xu, M. A. Rafiq

{"title":"Selective, Sensitive, and Fast Acetone Sensing Using Ternary Metal Chalcogenide PbSnSe2 Nanoflake at Room Temperature","authors":"Qaisar Abbas, Syed Mesam Tamar Kazmi, Chuanbo Li, Xiulai Xu, M. A. Rafiq","doi":"10.1002/slct.202500562","DOIUrl":"https://doi.org/10.1002/slct.202500562","url":null,"abstract":"In the pursuit of noninvasive and painless solutions for health monitoring and early detection of physiological disorders, breath analysis has become a valuable diagnostic tool in which acetone is recognized as a critical breath biomarker for diabetes and fat metabolism assessments. Therefore, an in-depth exploration of gas sensing parameters for acetone detection utilizing PbSnSe2 flake has been investigated. The pure crystals of PbSnSe2 were subjected to mechanical exfoliation to attain the flakes of desired lateral size (∼5 µm). A single flake was transferred to the interdigitated electrodes to fabricate the Au/PbSnSe2/Au device and its current voltage characteristics were recorded at various concentrations of acetone at room temperature. A high response of ∼26.08%, ∼41.69%, ∼53.04%, and ∼62.73% was observed for acetone concentrations of 50, 100, 150, and 200 ppm, respectively. The dynamic response was recorded to detect response and recovery times to be 6.6 and 9.3 s, respectively. The selectivity with other reducing gases like ethanol, 2-butanol, and 2-butanone was recorded which showed higher percentage response for acetone illustrating the selective response. A very little deviation (∼2%) of the response which was measured for 30 days depicts high stability of the device.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 13","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769995","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

NiFeB Hydroxide with Modulated Active Sites for Electrocatalytic Benzylamine Oxidation

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-03 DOI: 10.1002/slct.202500936

Xiangkang Han, Juan Xia, Lingfeng Gao, Shichen Wang, Haoqi Zhan, Zhibin Han, Zeyu Wang, Xu Sun, Qin Wei

引用次数: 0

A Cascade Cyclization of Orthogonally Protected Diaminodiazoketones to Sp3-Enriched Fused 1,2,3-Triazoles

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-03 DOI: 10.1002/slct.202406027

Oleg Svaljavin, V'iacheslav Pendyukh, Hanna Yakovleva, Dr. Svetlana Shishkina, Dmitriy Volochnyuk, Serhii Bohza

引用次数: 0

Oxygen Vacancies of WO3-x Enhance the Performance of Asymmetric Supercapacitors

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-03 DOI: 10.1002/slct.202500943

Yuzhuo Hu, Chen Wang, Yuying Wang, Dr. Huawei Zhou

{"title":"Oxygen Vacancies of WO3-x Enhance the Performance of Asymmetric Supercapacitors","authors":"Yuzhuo Hu, Chen Wang, Yuying Wang, Dr. Huawei Zhou","doi":"10.1002/slct.202500943","DOIUrl":"https://doi.org/10.1002/slct.202500943","url":null,"abstract":"The study about the relationship between micro-nano structure and performance in supercapacitors is important. Oxygen vacancies are prevalent in tungsten oxide. The effect of oxygen vacancies in WO3-x on supercapacitors is currently unclear. In this study, we synthesized WO3-x, an electrode material with rich oxygen vacancies, using a solvothermal-calcination method. The micro-nano structures of WO3-x was characterized using SEM, EDS, XRD, FTIR, XPS, and UV–vis absorption spectrum, WO3 serving as a comparative control. The above structural characterization demonstrated that there are more oxygen vacancies in WO3-x than WO3. The electrochemical performance of the WO3-x electrode was assessed through both three-electrode and asymmetric supercapacitors (ASCs). The results of CV and EIS indicate that better capacitance performance comes from more electron transport (larger current in CV) and faster electron transport (smaller Rct in EIS). The GCD tests show that WO3-x has a greater specific capacitance (35.03 F g−1) than WO3 (19.76 F g−1) at a current density of 0.1 A g−1 across a potential range of 0.0 to 3.5 V. Additionally, WO3-x ASC displays superior cycling stability, maintaining 69.07% of its initial specific capacitance over 10,000 cycles at 0.5 A g−1. These results imply that oxygen vacancies in WO3-x make it a promising candidate for supercapacitor applications.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 13","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143762279","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

Organic Dye-Based Powder for the Visualization of the Latent Fingerprints and Cyanide Detection

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-03 DOI: 10.1002/slct.202500753

Vishakha Thakur, Sanjeev Kumar, Sheikh Showkat Ahmad, Rashmi Sharma, Satwinderjeet Kaur, Gaurav Bhargava, Prabhpreet Singh

引用次数: 0

Dissecting the Molecular Mechanism Concerning Conformational Changes of SARS-CoV-2 Main Protease Mediated by Binding of Natural Phytochemicals via Molecular Dynamics Simulations

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-03 DOI: 10.1002/slct.202405868

Chaoyue Jia, Yanqi Sun, Jianzhong Chen, Xinguo Liu

{"title":"Dissecting the Molecular Mechanism Concerning Conformational Changes of SARS-CoV-2 Main Protease Mediated by Binding of Natural Phytochemicals via Molecular Dynamics Simulations","authors":"Chaoyue Jia, Yanqi Sun, Jianzhong Chen, Xinguo Liu","doi":"10.1002/slct.202405868","DOIUrl":"https://doi.org/10.1002/slct.202405868","url":null,"abstract":"The novel SARS-CoV-2 outbreak has swept the world since 2019. Because of the lack of direct-acting antivirals (DAAs) targeting SARS-CoV-2 as well as the side effects of synthetic drugs, naturally sourced DAAs targeting SARS-CoV-2 should be urgently developed. The SARS-CoV-2 main protease (Mpro) can be reasonably used as a drug target because it is crucially involved in viral replication and transcription. To design potent DAAs targeting Mpro, the Mpro-inhibitor binding mechanism, and the conformational changes of Mpro induced by inhibitor binding must be essentially clarified. Here, conventional molecular dynamics (cMD) simulation, principal component analysis (PCA), and free energy landscape (FEL) analysis were combined to probe 5 known phytochemical inhibitors-mediated conformational changes of Mpro. The results revealed that inhibitor binding significantly affected the kinetic behavior of Mpro, and induced conformational rearrangement. The calculations of binding free energies using molecular mechanics generalized Born surface area (MM-GBSA) and solvation interaction energy (SIE) methods and residue-based free energy decomposition values showed that there are 23 key residues involved in the Mpro-inhibitor binding. We found that one of the tested phytochemicals (PubChem CID 637112) could be used as a potent SARS-CoV-2 Mpro inhibitor, which can block viral replication and translation.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 13","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143770086","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