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A green method for synthesis of CuONPs: an efficient catalyst for synthesis of 1-oxo-hexahydroxanthenes 绿色合成CuONPs的方法:1-氧-六羟基蒽的高效催化剂
IF 2.5 4区 化学
Chemical Papers Pub Date : 2025-12-11 DOI: 10.1007/s11696-025-04544-0
V. N. Gore, A. H. Deshmukh, A. W. Suryavanshi
{"title":"A green method for synthesis of CuONPs: an efficient catalyst for synthesis of 1-oxo-hexahydroxanthenes","authors":"V. N. Gore,&nbsp;A. H. Deshmukh,&nbsp;A. W. Suryavanshi","doi":"10.1007/s11696-025-04544-0","DOIUrl":"10.1007/s11696-025-04544-0","url":null,"abstract":"<div><p>CuO NPs were fabricated by green route employing <i>Epipremnumaureum</i> (money plant) plant leaves extract. Formation of CuO NPs was confirmed by EDS, TEM, UV, XRD analysis and their morphology was studied by SEM. SEM images of nanocrystalline catalyst reveal the diffused, rod like spiky grains having distinct arrangement onto the surface. Catalytic activity of CuO NPs was explored for pseudo three component reaction of salicylaldehyde and dimedone lead to an extremely simple, ecofriendly method for one pot synthesis of 1-oxo-hexahydroxanthenes in ethanol: water (3:7: v/v) at room temperature.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 3","pages":"2701 - 2713"},"PeriodicalIF":2.5,"publicationDate":"2025-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147752459","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
Preparation and medium-low temperature denitrification performance of MnOx/sepiolite catalysts MnOx/海泡石催化剂的制备及中低温脱硝性能研究
IF 2.5 4区 化学
Chemical Papers Pub Date : 2025-12-11 DOI: 10.1007/s11696-025-04546-y
Yi-nuo Liu, Zhi-gang Liao, Yun-he Liu, Kui-bing Jiang, Bo Peng, Ying-cai Han, Bao-hua Yang, Bin Mao, Li-hong Lan
{"title":"Preparation and medium-low temperature denitrification performance of MnOx/sepiolite catalysts","authors":"Yi-nuo Liu,&nbsp;Zhi-gang Liao,&nbsp;Yun-he Liu,&nbsp;Kui-bing Jiang,&nbsp;Bo Peng,&nbsp;Ying-cai Han,&nbsp;Bao-hua Yang,&nbsp;Bin Mao,&nbsp;Li-hong Lan","doi":"10.1007/s11696-025-04546-y","DOIUrl":"10.1007/s11696-025-04546-y","url":null,"abstract":"<div><p>Natural sepiolite was subjected to acid pretreatment. Subsequently, MnO<sub>x</sub> was loaded onto both pristine sepiolite (SEP) and acid-pretreated sepiolite (NSEP) supports via an in situ growth method, yielding the MnO<sub>x</sub>/SEP and MnO<sub>x</sub>/NSEP catalyst series. The medium-low temperature NH<sub>3</sub>-SCR denitrification performance of these catalysts was systematically investigated. Characterization techniques (BET, XRD, SEM, TEM, XPS, and TG) were employed to elucidate how acid pretreatment influences on the catalyst structure-performance relationship. Results demonstrate that the MnO<sub>x</sub>/NSEP catalyst, prepared using acid-pretreated sepiolite, exhibits enhanced denitrification catalytic performance within the 150–300 °C range. Among the acids tested, nitric acid pretreatment proved more beneficial for the denitrification than hydrochloric acid or sulfuric acid. Acid pretreatment induces fiber disaggregation in sepiolite, promoting uniform loading and dispersion of the active manganese oxide components. It also strengthens the Mn-O-Si interfacial bonding interaction, improving thermal stability. This study presents a novel support modification strategy for developing efficient medium-low temperature SCR catalysts.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 3","pages":"2729 - 2740"},"PeriodicalIF":2.5,"publicationDate":"2025-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147752491","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
NADES design, characterization and optimization for selective extraction of polyphenols from Stachys species 石竹属植物多酚选择性提取的NADES设计、表征及优化
IF 2.5 4区 化学
Chemical Papers Pub Date : 2025-12-11 DOI: 10.1007/s11696-025-04526-2
Marinela Cvetanoska, Marina Stefova, Jane Bogdanov, Vladimir Ivanovski, Jasmina Petreska Stanoeva
{"title":"NADES design, characterization and optimization for selective extraction of polyphenols from Stachys species","authors":"Marinela Cvetanoska,&nbsp;Marina Stefova,&nbsp;Jane Bogdanov,&nbsp;Vladimir Ivanovski,&nbsp;Jasmina Petreska Stanoeva","doi":"10.1007/s11696-025-04526-2","DOIUrl":"10.1007/s11696-025-04526-2","url":null,"abstract":"<div><p>Sustainable and green extraction methods are vital for isolating bioactive phytochemicals from pharmacologically significant plants, including <i>Stachys</i> species. This study investigated the application of natural deep eutectic solvents (NADES) for green extraction of polyphenols from <i>Stachys iva</i> Griseb., focusing on phenolic acids, phenylethanoids, and 5,7- and 5,7,8-hydroxyflavones. Fourteen NADES were synthesized and characterized by density, pH, conductivity, surface tension, refractive index, viscosity, and. FT-IR spectroscopy. Extraction efficiency was strongly influenced by pH, viscosity, and polarity of the solvents, with optimal results obtained at low pH (~ 2) and viscosity (&lt; 50 mPa s), and intermediate surface tension (50–60 mN/m). A Box–Behnken design was used to optimize extraction parameters: time, temperature, water content, and solvent volume. Organic acid-based NADES, such as choline chloride–acetic (ChA), lactic (ChL), and citric acid (ChC), showed low pH (1.13–3.32), enhancing extraction efficiency, especially for phenolic acids and phenylethanoids. ChA achieved the highest yields: phenolic acids (10.63 mg/g), phenylethanoids (71.43 mg/g), and 5,7-hydroxyflavones (4.78 mg/g). ChC was most effective for 5,7,8-hydroxyflavones, including isoscutellarein (14.19 mg/g) and hypolaetin (4.81 mg/g). Sugar-based NADES showed low efficiency due to high viscosity and surface tension, while moderately viscous NADES achieved superior results. The optimal extraction conditions were 40 min, 40% water, 15 mL solvent volume, and 50 °C. NADES demonstrated high efficiency and selectivity for polyphenol extraction from <i>Stachys iva</i>, performing comparably or better than 70% methanol. These results support NADES as sustainable alternatives for use in phytotherapy and green analytical chemistry.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 3","pages":"2479 - 2493"},"PeriodicalIF":2.5,"publicationDate":"2025-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147752528","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
Ochratoxin A and its role in the increasing incidence of cancer in the Czech Republic: a new approach to biosensor diagnostics 赭曲霉毒素A及其在捷克共和国癌症发病率增加中的作用:生物传感器诊断的新方法
IF 2.5 4区 化学
Chemical Papers Pub Date : 2025-12-11 DOI: 10.1007/s11696-025-04542-2
Pavla Valkova, Miroslav Pohanka
{"title":"Ochratoxin A and its role in the increasing incidence of cancer in the Czech Republic: a new approach to biosensor diagnostics","authors":"Pavla Valkova,&nbsp;Miroslav Pohanka","doi":"10.1007/s11696-025-04542-2","DOIUrl":"10.1007/s11696-025-04542-2","url":null,"abstract":"<div><p>Ochratoxin A, an extremely toxic mycotoxin produced by various fungi, is one of the most common contaminants of agricultural products such as cereals, nuts, coffee, and wine. Due to its nephrotoxicity, hepatotoxicity, teratogenicity, and immunotoxicity, together with the difficulty of its removal from food products, it poses a significant risk to human health worldwide. Its relevance in public health has gained growing attention mainly because of its potential role as a carcinogen. Cancer, as the second leading cause of death in the Czech Republic, has been increasingly studied in relation to ochratoxin A (OTA) exposure. Recent investigations (2022–2025) have reported elevated OTA levels in selected food and biological samples, and some studies have explored biomarkers of OTA exposure in patients with renal and hepatic diseases. These findings suggest a potential association between OTA exposure and cancer risk. However, causality has not been established, as confounding factors such as diet, alcohol consumption, smoking, and genetic predisposition may also contribute. As cancer rates rise, the need for effective detection methods has become more critical. Biosensors represent a simple, smart, portable, low-cost and rapid method for the detection of mycotoxins, including OTA. This article highlights the emergence of innovative biosensor diagnostics as a promising solution for rapid and sensitive detection of OTA in food and environmental samples. We discuss different types of biosensors, including immunosensors, genosensors, and sensors using molecularly imprinted polymers, detailing their mechanisms, advantages, and limitations in OTA detection.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 3","pages":"2097 - 2112"},"PeriodicalIF":2.5,"publicationDate":"2025-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11696-025-04542-2.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147752588","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
Rapid synthesis of pyrimidine derivatives using a reproducible catalyst based on triflate anion 基于三氟酸盐阴离子的可再生催化剂快速合成嘧啶衍生物
IF 2.5 4区 化学
Chemical Papers Pub Date : 2025-12-09 DOI: 10.1007/s11696-025-04516-4
Ebraheem Abdu Musad Saleh, M. M. Moharam, Fadhel F. Seed, R. Roopashree, Subhashree Ray, Karthikeyan Jayabalan, Renu Sharma, Aashna Sinha, I. B. Sapaev, Devendra Pratap Rao
{"title":"Rapid synthesis of pyrimidine derivatives using a reproducible catalyst based on triflate anion","authors":"Ebraheem Abdu Musad Saleh,&nbsp;M. M. Moharam,&nbsp;Fadhel F. Seed,&nbsp;R. Roopashree,&nbsp;Subhashree Ray,&nbsp;Karthikeyan Jayabalan,&nbsp;Renu Sharma,&nbsp;Aashna Sinha,&nbsp;I. B. Sapaev,&nbsp;Devendra Pratap Rao","doi":"10.1007/s11696-025-04516-4","DOIUrl":"10.1007/s11696-025-04516-4","url":null,"abstract":"<div><p>This research presents how to synthesize and characterize the 4,4’,4’’-(2,4,6-trimethyl-1,3,5-benzenetriyl)tris-pyridinium sulfonic acid tri-triflate (TMBTPST) salt as a novel and eco-friendly catalyst for the synthesis of pyrido[2,3-<i>d</i>:6,5-<i>d′</i>]dipyrimidines, and pyrido[2,3-<i>d</i>]pyrimidines. TMBTPST was characterized by various physicochemical methods. The results showed that this repeatable salt is capable of rapidly producing pyridine derivatives in excellent yields under environmental conditions consistent with green chemistry criteria (<b>4a-4n</b>: 89 to 98%, 4 to 10 min, and <b>7a-7 L</b>: 88 to 98%, 5 to 13 min). These conditions were achieved through the use of a safe aqueous medium, the non-metallic nature of catalyst, mild temperature conditions (25 to 50 °C), and the synthesis of the products <i>via</i> a clean one-pot multicomponent approach without the generation of by-products.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 3","pages":"2293 - 2306"},"PeriodicalIF":2.5,"publicationDate":"2025-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147752489","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
Structure-based virtual screening for assessing the efficacy of NLRP3 small molecule compounds on sepsis 基于结构的虚拟筛选评估NLRP3小分子化合物对脓毒症的疗效
IF 2.5 4区 化学
Chemical Papers Pub Date : 2025-12-09 DOI: 10.1007/s11696-025-04531-5
Yuexiang Ma, Qi Zhang, Zheng Dai, Jiawei Xu, Meng Zhang, Peiyu Zhang, Qianmei Wang, Junjie Li, Wen Yin
{"title":"Structure-based virtual screening for assessing the efficacy of NLRP3 small molecule compounds on sepsis","authors":"Yuexiang Ma,&nbsp;Qi Zhang,&nbsp;Zheng Dai,&nbsp;Jiawei Xu,&nbsp;Meng Zhang,&nbsp;Peiyu Zhang,&nbsp;Qianmei Wang,&nbsp;Junjie Li,&nbsp;Wen Yin","doi":"10.1007/s11696-025-04531-5","DOIUrl":"10.1007/s11696-025-04531-5","url":null,"abstract":"<div><p><i>Background</i> Because no clinically approved NLRP3 inhibitors are currently available, the identification of novel small-molecule candidates with optimal pharmacological and safety profiles is urgently needed. In this study, we rationally selected and systematically evaluated clinically relevant small-molecule NLRP3 inhibitors for the potential treatment of sepsis using an integrated computational and experimental strategy. <i>Methods</i> A semi-empirical (PM6)–optimized structure-based virtual screening of 34 clinically relevant NLRP3 inhibitors was conducted via molecular docking, followed by 50 docking runs with 20 generated poses for each ligand to ensure conformational reliability. The top-ranked compounds were subjected to the prediction of ADME/T properties, assessment of cytotoxicity, qPCR, and mechanistic correlation through density functional theory (DFT), potential energy surface (PES) analysis, and molecular dynamics (MD) simulations. <i>Results</i>: Among the tested inhibitors, ZYIL1 exhibited the strongest binding affinity (–7.23 kcal/mol) and superior pharmacokinetic stability, with moderate plasma protein binding and low predicted hepatotoxicity. ZYIL1 demonstrated potent suppression of inflammatory cytokines (IL-1β, IL-6, TNF-α, and NLRP3) comparable to MCC950 in <i>vitro</i>. DFT and MD analyses revealed that ZYIL1 has greater polarizability, lower HOMO–LUMO energy gap, and higher binding free energy (–49.46 kcal/mol) than MCC950, indicating superior electronic stability and binding dynamics. <i>Conclusion</i> This integrated multilevel approach identified ZYIL1 as a highly promising NLRP3 inhibitor with balanced pharmacological properties and strong molecular stability. The integrated multilevel screening strategy provides a robust framework for accelerating the development of targeted therapy for sepsis, requiring further biological and clinical validation.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 3","pages":"2557 - 2573"},"PeriodicalIF":2.5,"publicationDate":"2025-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11696-025-04531-5.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147752539","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
Identification of human glutaminyl cyclase inhibitors for Alzheimer’s disease: integrating virtual screening, DFT calculations, and molecular dynamics simulation 阿尔茨海默病人类谷氨酰环化酶抑制剂的鉴定:整合虚拟筛选、DFT计算和分子动力学模拟
IF 2.5 4区 化学
Chemical Papers Pub Date : 2025-12-08 DOI: 10.1007/s11696-025-04530-6
Jingjing Li, Chaochun Wei, Xiaokun Zhang, Qidi Zhong, Hong Yan, Juan Wang
{"title":"Identification of human glutaminyl cyclase inhibitors for Alzheimer’s disease: integrating virtual screening, DFT calculations, and molecular dynamics simulation","authors":"Jingjing Li,&nbsp;Chaochun Wei,&nbsp;Xiaokun Zhang,&nbsp;Qidi Zhong,&nbsp;Hong Yan,&nbsp;Juan Wang","doi":"10.1007/s11696-025-04530-6","DOIUrl":"10.1007/s11696-025-04530-6","url":null,"abstract":"<div><p>Human glutaminyl cyclase (hQC), as a potential drug target, has attracted considerable attention due to its strong association with the pathology of Alzheimer’s disease (AD). In this study, stepwise molecular docking integrated with molecular dynamics (MD) simulation was employed to identify potential novel hQC inhibitors. Through structure-based virtual screening, six hit compounds with desirable drug-like properties were screened out from the ChEMBL database. The evaluation of adsorption, distribution, metabolism, excretion, and toxicity (ADMET) showed that hit compounds exhibited pharmacokinetic properties within acceptable ranges. Further investigations using Density Functional Theory (DFT) revealed distinct physicochemical properties and binding mechanisms of the hit compounds, with hydrogen bonding and van der Waals interactions playing pivotal roles in ligand binding. Structural stability and binding dynamics were further explored using MD simulations, where structural evaluations (RMSD, Rg, SASA, and RMSF), principal component analysis (PCA), and free energy landscapes (FEL) demonstrated that hit compounds maintained stable binding to the hQC active site while the protein remained in a stable folded state throughout the binding process. Finally, the binding free energy calculation showed that the binding affinity of hit compounds was higher than that of the reference compound PBD150. These findings suggested that the identified hit compounds showed significant potential for further biological activity studies to evaluate their inhibitory effects on hQC.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 3","pages":"2537 - 2556"},"PeriodicalIF":2.5,"publicationDate":"2025-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147752538","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, synthesis, molecular dynamics and in silico pharmacokinetic study of N-(4-(thiazol-2-ylamino)phenyl)benzamide analogues as promising anti-inflammatory agents N-(4-(噻唑-2-氨基)苯基)苯酰胺类似物的设计、合成、分子动力学和计算机药代动力学研究
IF 2.5 4区 化学
Chemical Papers Pub Date : 2025-12-08 DOI: 10.1007/s11696-025-04535-1
Manoj Kashyap, Muslek Uddin Mazumder, Pooja Patowary, Lalnun Hruaitluangi, Lalzikpuii Sailo, Babita Deka, Debaprotim Dasgupta, Apurba Talukdar, Bhargab Jyoti Sahariah
{"title":"Design, synthesis, molecular dynamics and in silico pharmacokinetic study of N-(4-(thiazol-2-ylamino)phenyl)benzamide analogues as promising anti-inflammatory agents","authors":"Manoj Kashyap,&nbsp;Muslek Uddin Mazumder,&nbsp;Pooja Patowary,&nbsp;Lalnun Hruaitluangi,&nbsp;Lalzikpuii Sailo,&nbsp;Babita Deka,&nbsp;Debaprotim Dasgupta,&nbsp;Apurba Talukdar,&nbsp;Bhargab Jyoti Sahariah","doi":"10.1007/s11696-025-04535-1","DOIUrl":"10.1007/s11696-025-04535-1","url":null,"abstract":"<div><p>Six <i>N-(4-(thiazol-2-ylamino)phenyl)benzamide</i> derivatives (MK1–MK6) were designed and synthesized as potential anti-inflammatory agents. Among them, <i>N-(4-(benzo[d]thiazol-2-ylamino)phenyl)benzamide</i> (MK2) exhibited the highest activity in the in vitro protein denaturation inhibition assay (98.99 µg/mL), comparable to diclofenac (91.32 µg/mL). In the in vivo carrageenan-induced rat paw edema model, MK2 produced a significant reduction in paw volume (p &lt; 0.001) at both low and high doses, demonstrating potent anti-inflammatory efficacy. Acute toxicity evaluation confirmed its safety up to 550 mg/kg. In silico molecular docking and 100 ns dynamics simulation against cyclooxygenase-2 (PDB ID: 3PGH) showed strong and stable binding interactions, particularly for MK2. ADME and drug-likeness analysis indicated favorable pharmacokinetic properties, including high gastrointestinal absorption and compliance with Lipinski’s rule of five. Overall, compound MK2 emerged as the most promising lead with excellent biological performance across in vitro, in vivo, and in silico studies, supporting its potential as a safe and effective anti-inflammatory candidate.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 3","pages":"2627 - 2645"},"PeriodicalIF":2.5,"publicationDate":"2025-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147752500","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
Sulfonamide derivatives of substituted (piperidin-4-yl)-1H-benzo[d]imidazoles: design, synthesis, antimicrobial and anti-inflammatory activities, and docking studies evaluation and ADME properties 取代(哌啶-4-酰基)- 1h -苯并[d]咪唑的磺胺类衍生物:设计、合成、抗菌和抗炎活性、对接研究、评价和ADME性能
IF 2.5 4区 化学
Chemical Papers Pub Date : 2025-12-08 DOI: 10.1007/s11696-025-04533-3
Ravindra Reddy Ummadi, Venkata Nadh Ratnakaram, Subba Rao Devineni, Chennamsetty Subramanyam, Harnam Singh
{"title":"Sulfonamide derivatives of substituted (piperidin-4-yl)-1H-benzo[d]imidazoles: design, synthesis, antimicrobial and anti-inflammatory activities, and docking studies evaluation and ADME properties","authors":"Ravindra Reddy Ummadi,&nbsp;Venkata Nadh Ratnakaram,&nbsp;Subba Rao Devineni,&nbsp;Chennamsetty Subramanyam,&nbsp;Harnam Singh","doi":"10.1007/s11696-025-04533-3","DOIUrl":"10.1007/s11696-025-04533-3","url":null,"abstract":"&lt;div&gt;&lt;p&gt;A novel series of 1-(2-methoxyethyl)-2-(1-(substituted sulfonyl)piperidin-4-yl)-1&lt;i&gt;H&lt;/i&gt;-benzo&lt;i&gt;[d]&lt;/i&gt;imidazoles, 1-(2-ethoxyethyl)-2-(1-(substituted sulfonyl)piperidin-4-yl)-1&lt;i&gt;H&lt;/i&gt;-benzo&lt;i&gt;[d]&lt;/i&gt;imidazoles, and 1-benzyl-2-(1-(substituted sulfonyl)piperidin-4-yl)-1&lt;i&gt;H&lt;/i&gt;-benzo&lt;i&gt;[d]&lt;/i&gt;imidazoles were synthesized from piperidine-4-carboxylic acid through a five-step chemical transformation process. The synthesis involved cyclization of piperidine-4-carboxylic acid with benzene-1,2-diamine to yield a benzimidazole derivative, followed by Boc-protection of the piperidine amine, substitution with methoxyethyl, ethoxyethyl, and benzyl groups on the benzimidazole amine, Boc deprotection, and final substitution with sulfonamides. The structures of all synthesized compounds were confirmed using analytical techniques, including IR, &lt;sup&gt;1&lt;/sup&gt;H, and &lt;sup&gt;13&lt;/sup&gt;C NMR, and mass spectrometry. Furthermore, a molecular modelling study was conducted to analyse binding interactions against COX-2 (complexed with the selective inhibitor SC-558(PDB ID: 1CX2), DNA Gyrase-B (PDB ID: 1EI1), and CYP51 (PDB ID: 1EA1). The study provided insights into binding conformations and interactions, aligning well with the &lt;i&gt;in-vitro&lt;/i&gt; anti-inflammatory and anti-microbial activities results. The biological activity of the compounds was evaluated for their anti-inflammatory, antibacterial, and antifungal potential. The results indicated promising anti-inflammatory activity, particularly for derivatives substituted (piperidin-4-yl)-1H-benzo[d]imidazoles, which contain a phenyl sulfonamide moiety at the piperidine ring, with inhibition rates ranging from 79.6 to 84.2%. Additionally, derivatives 1-(2-Methoxyethyl)-2-(1-(methylsulfonyl)piperidin-4-yl)-1&lt;i&gt;H&lt;/i&gt;-benzo[&lt;i&gt;d&lt;/i&gt;]imidazole &lt;b&gt;(30a)&lt;/b&gt;, 2-(1-(Ethylsulfonyl)piperidin-4-yl)-1-(2-methoxyethyl)-1&lt;i&gt;H&lt;/i&gt;-benzo[&lt;i&gt;d&lt;/i&gt;]imidazole &lt;b&gt;(30b)&lt;/b&gt;, 1-(2-Ethoxyethyl)-2-(1-(methylsulfonyl) piperidin-4-yl)-1&lt;i&gt;H&lt;/i&gt;-benzo[&lt;i&gt;d&lt;/i&gt;]imidazole &lt;b&gt;(31a)&lt;/b&gt;, and 1-Benzyl-2-(1-(methylsulfonyl)piperidin-4-yl)-1&lt;i&gt;H&lt;/i&gt;-benzo[&lt;i&gt;d&lt;/i&gt;]imidazole &lt;b&gt;(32a)&lt;/b&gt;, 1-Benzyl-2-(1-(ethylsulfonyl)piperidin-4-yl)-1&lt;i&gt;H&lt;/i&gt;-benzo[&lt;i&gt;d&lt;/i&gt;]imidazole &lt;b&gt;(32b)&lt;/b&gt; demonstrated significant antibacterial activity against three tested bacterial strains, while 1-Benzyl-2-(1-tosylpiperidin-4-yl)-1&lt;i&gt;H&lt;/i&gt;-benzo[&lt;i&gt;d&lt;/i&gt;]imidazole &lt;b&gt;(32d)&lt;/b&gt;, 1-Benzyl-2-(1-((4-nitrophenyl)sulfonyl) piperidin-4-yl)-1&lt;i&gt;H&lt;/i&gt;-benzo[&lt;i&gt;d&lt;/i&gt;]imidazole &lt;b&gt;(32e)&lt;/b&gt;, featuring 4-methylphenyl and 4-nitrophenyl sulfonamide substitutions on the piperidine moiety, showed promising antifungal activity. The findings revealed that the synthesized compounds exhibited higher efficacy against &lt;i&gt;Aspergillus niger&lt;/i&gt; (ATCC 16888) and &lt;i&gt;Cladosporium cladosporioides&lt;/i&gt; (ATCC 16022), and aliphatic-substituted sulfonamide derivatives displayed stronger antibacterial than antifungal activity.&lt;/p&gt;&lt;h3&gt;Graphical abstract&lt;/h3&gt;&lt;div&gt;&lt;figure&gt;&lt;div&gt;&lt;div&gt;&lt;picture&gt;&lt;source&gt;&lt;img&gt;&lt;/sou","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 3","pages":"2575 - 2598"},"PeriodicalIF":2.5,"publicationDate":"2025-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147752540","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
An enhanced solar driven photodegradation of methylene blue and antibacterial activity by Ag doped CeO2 nanocatalyst Ag掺杂CeO2纳米催化剂增强了亚甲基蓝的光降解和抗菌活性
IF 2.5 4区 化学
Chemical Papers Pub Date : 2025-12-08 DOI: 10.1007/s11696-025-04528-0
Rekha Pachaiappan, Sarojini Devi Nagesh, Ashish Kumar Nayak, María Janet Arenas-Herrera, Balu Vinayagamurthi, Lorena Cornejo-Ponce
{"title":"An enhanced solar driven photodegradation of methylene blue and antibacterial activity by Ag doped CeO2 nanocatalyst","authors":"Rekha Pachaiappan,&nbsp;Sarojini Devi Nagesh,&nbsp;Ashish Kumar Nayak,&nbsp;María Janet Arenas-Herrera,&nbsp;Balu Vinayagamurthi,&nbsp;Lorena Cornejo-Ponce","doi":"10.1007/s11696-025-04528-0","DOIUrl":"10.1007/s11696-025-04528-0","url":null,"abstract":"<div>\u0000 \u0000 <p>Water contamination poses a significant environmental challenge worldwide, especially in developing nations where industrial effluents and urbanization have led to severe pollution of water resources. In this study, cerium oxide (CeO₂) and silver-doped cerium oxide (CeO₂/Ag) nanocomposites were synthesized via a facile co-precipitation method using sodium hydroxide as the reducing and precipitating agent. The structural, optical, and morphological characteristics of the materials were analyzed using XRD, FT-IR, Raman spectroscopy, UV–Vis DRS, SEM–EDX, and HR-TEM. The Ag doping effectively reduced the band gap from 2.79 eV (CeO₂) to 2.43 eV, enhancing visible-light absorption and charge separation. Under solar irradiation, the CeO₂/Ag nanocomposite achieved ~ 84% degradation of methylene blue within 70 min, outperforming pristine CeO₂. Additionally, the nanocomposite exhibited strong antibacterial activity against both Gram-positive and Gram-negative bacterial strains, confirming its multifunctional potential for wastewater treatment. The synergistic effect of Ag incorporation improved photocatalytic efficiency and antimicrobial activity, making CeO₂/Ag a promising candidate for sustainable environmental remediation applications.</p>\u0000 </div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 3","pages":"2509 - 2528"},"PeriodicalIF":2.5,"publicationDate":"2025-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147752437","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
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