Journal of Sulfur Chemistry最新文献_第2页

Novel nosylation reagent mediated highly efficient synthesis, DFT approach and biological activities of sulfonamides 新型甲基化试剂介导的高效合成、DFT方法及磺胺类化合物的生物活性

IF 1.6 3区化学

Journal of Sulfur Chemistry Pub Date : 2026-01-02 Epub Date: 2025-11-13 DOI: 10.1080/17415993.2025.2582553

Ravi Kumar Shekunti , Sudharshan Reddy Akkamolla , Nagelli Kishore , Sridhar Reddy Kothakapu , Annapurna Padmavathi Devarakonda

{"title":"Novel nosylation reagent mediated highly efficient synthesis, DFT approach and biological activities of sulfonamides","authors":"Ravi Kumar Shekunti , Sudharshan Reddy Akkamolla , Nagelli Kishore , Sridhar Reddy Kothakapu , Annapurna Padmavathi Devarakonda","doi":"10.1080/17415993.2025.2582553","DOIUrl":"10.1080/17415993.2025.2582553","url":null,"abstract":"<div><div>The study reports a highly efficient, eco-friendly method using a novel reagent, N-pyridinium nosyl chloride ([DMAPNS]+Cl-), for the rapid synthesis of sulfonamides under mild conditions. Equimolar reactions of the reagent with various amines in dichloromethane at room temperature were completed within 15 minutes, affording isolated yields of up to 97% without the need for chromatographic purification. Density functional theory (DFT) calculations at the B3LYP/6-311G level were performed to examine the electronic structures and reactivity of the pyridinium salts. Key quantum chemical parameters such as EHOMO, ELUMO, energy gap (ΔE), electron affinity (EA), ionization potential (IP), global electrophilicity index (ω), dipole moment (µ), softness (S), chemical hardness (η), and absolute electronegativity (χ) were evaluated to interpret molecular stability and reactivity trends. Among these, compound 18 exhibited the highest ionisation potential (7.84 eV) and hardness (2.05 eV), indicating enhanced chemical stability. . Antibacterial screening against selected MTCC and NCIM strains showed that compounds 4, 8, 12, 16 and 18 displayed strong broad-spectrum activity, while compounds 14, 20, and 22 exhibited moderate effects. The integration of synthetic methodology, quantum chemical analysis, and biological evaluation highlights the potential of this nosylation approach for the design of future sulfonamide-based therapeutics.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"47 1","pages":"Pages 87-102"},"PeriodicalIF":1.6,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145996537","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Novel thiazole–imine hybrids: one pot and stepwise synthesis, characterization, antibacterial, antioxidant activities, and molecular docking studies 新型噻唑-亚胺杂化物：一锅和分步合成、表征、抗菌、抗氧化活性和分子对接研究

IF 1.6 3区化学

Journal of Sulfur Chemistry Pub Date : 2026-01-02 Epub Date: 2025-10-22 DOI: 10.1080/17415993.2025.2575780

Alaa Tofiq Ahmed , Awaz Jamil Hussein

{"title":"Novel thiazole–imine hybrids: one pot and stepwise synthesis, characterization, antibacterial, antioxidant activities, and molecular docking studies","authors":"Alaa Tofiq Ahmed , Awaz Jamil Hussein","doi":"10.1080/17415993.2025.2575780","DOIUrl":"10.1080/17415993.2025.2575780","url":null,"abstract":"<div><div>Novel derivatives of thiazoles were developed, synthesized, and tested in terms of antioxidant and antibacterial properties, as well as in terms of molecular docking. Synthesis was done by one-pot and stepwise processes, beginning with aldehydes to produce benzyloxy intermediates, which were mixed with thiosemicarbazide and phenacyl bromide to give thiazoles. FT-IR, ¹H NMR, 13C NMR, and 13C DEPT-NMR confirmed the structures of all derivatives. The comparison of biological results showed that thiosemicarbazones 4a (IC50 = 1.62 µM) and 4b (IC50 = 1.89 µM) were the most active, and thiazole 6b (IC50 = 14.63 µM) was the least active one. Thiosemicarbazone derivatives showed considerable activity, with 5b and 5c showing the biggest inhibition areas on Escherichia coli and Staphylococcus aureus as an indicator of antibacterial activity. PDB: 1QSG In molecular docking experiments, the lead thiazole compounds were observed to bind well in the FabI active site, with binding energies of −9.8 and −9.6 kcal/mol, respectively, indicating that the interactions between the thiazole compounds and the active site were stable through hydrogen bonding and hydrophobic interactions. Altogether, these findings demonstrate the therapeutic advantages of thiazole-based heterocyclic hybrids as lead molecules in the creation of novel antioxidants and antibacterial agents.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"47 1","pages":"Pages 35-54"},"PeriodicalIF":1.6,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145996122","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Tetrabutylammonium iodide-catalyzed synthesis and anticancer screening of 2-thioxoimidazolidine-4,5-dione: a comparative theoretical and experimental approach 四丁基碘化铵催化2-硫代咪唑烷-4,5-二酮的合成与抗癌筛选：理论与实验的比较

IF 1.6 3区化学

Journal of Sulfur Chemistry Pub Date : 2026-01-02 Epub Date: 2025-10-21 DOI: 10.1080/17415993.2025.2574910

Nitin Srivastava , Amit K Chaturvedi , Anant Ram , Poonam Rawat , Ram Kishore , R. N. Singh , Devdutt Chaturvedi

{"title":"Tetrabutylammonium iodide-catalyzed synthesis and anticancer screening of 2-thioxoimidazolidine-4,5-dione: a comparative theoretical and experimental approach","authors":"Nitin Srivastava , Amit K Chaturvedi , Anant Ram , Poonam Rawat , Ram Kishore , R. N. Singh , Devdutt Chaturvedi","doi":"10.1080/17415993.2025.2574910","DOIUrl":"10.1080/17415993.2025.2574910","url":null,"abstract":"<div><div>Cancer is one of the leading global diseases responsible for morbidity and mortality of humankind. According to the WHO report, one in 5 people worldwide will develop cancer during their lifetime. So, there is a need for the development of new and effective chemotherapeutic drugs. This research reports an optimized, simple, effective, environment-friendly tetrabutylammonium iodide (TBAI) peddled synthetic protocol for 2–thioxoimidazolidine-4,5-diones (9a-9i) using readily available, less expensive, and least harmful chemicals at room temperature. The synthesized compounds were further studied for the mechanism of the apoptosis induced in HCT-15 (colon cancer), U87-MG (brain cancer) and HeLa (Cervical cancer) cells based on in-silico and in-vitro approaches. The computational study was conducted at the B3LYP/6-311G (d, p) basis set for analyzing molecular geometry, conformation, stability, and molecular electrostatics potential surface (MEPS). In silico study of the interactions of these compounds (9a-9i) and target proteins 5I9B, 6EB5, and 4DK5 of HeLa, HCT-15, and U87-MG, respectively, has been very promising in deactivating the protein synthesis in cancer cells. These compounds may further be developed as effective chemotherapeutics.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"47 1","pages":"Pages 14-34"},"PeriodicalIF":1.6,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145996124","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Cooperativity in trisulfidephosphangulene triad adducts C18H9S3P(HX)(Y)1−: a theoretical study 三硫磷二烯三加合物C18H9S3P(HX)(Y)1−的协同性：理论研究

IF 1.6 3区化学

Journal of Sulfur Chemistry Pub Date : 2026-01-02 Epub Date: 2025-11-14 DOI: 10.1080/17415993.2025.2588168

Abdul Bari Omary , Abedien Zabardasti

{"title":"Cooperativity in trisulfidephosphangulene triad adducts C18H9S3P(HX)(Y)1−: a theoretical study","authors":"Abdul Bari Omary , Abedien Zabardasti","doi":"10.1080/17415993.2025.2588168","DOIUrl":"10.1080/17415993.2025.2588168","url":null,"abstract":"<div><div>A theoretical study of the model anionic triad complexes of C18H9S3P(HX)(Y)− where HX = (HF, HCl) and Y = (F−, Cl−, C≡N−, N≡C−) have been carried out using the density functional theory B3LYP(6-311++G(2d,2p)) computational methods. Four distinctive non-covalent interaction patterns, including a pnicogen bond (PnB), tetrel bond (TtB), a chalcogen bond (ChB), and a hydrogen bond (HB), were found for complex formation between trisulfidephosphangulene (C18H9S3P) with CN−, NC−, F−, Cl− anions, and HF, HCl neutral molecules. Each HX and Y component can interact on the apex or at basal sites of the C18H9S3P molecule and result in C18H9S3P(HX)a(Y)b− or C18H9S3P(HX)b(Y)a− aggregates. From the anticipated models, stabilities of the C18H9S3P(HF)b(F)a−, C18H9S3P(HF)a(F)a−, C18H9S3P(HF)a(CN)b−, C18H9S3P(HF)a(NC)b,− and C18H9S3P(HF)a(Cl)b− triads are greater than other types. The results show a considerable cooperative effect in obtaining triads from corresponding dyad adducts. Natural bond orbital theory (NBO) and Bader’s theory of ‘atoms in molecules’ (AIM) methods have been applied to analyze the intermolecular interactions. Strong correlations have been observed between stabilities and charge transfer (qCT) in the analyzed systems.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"47 1","pages":"Pages 134-157"},"PeriodicalIF":1.6,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145996121","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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On the reaction of N,N-diaryl-substituted 2-aminothiophenes with thionyl chloride – formation and structural characterization of 9-aryl-9H-benzo[b]thieno[2,3-e][1,4]thiazine-2-carboxylates N，N-二芳基取代的2-氨基噻吩与亚硫酰氯的反应-9 -芳基- 9h -苯并[b]噻吩[2,3-e][1,4]噻嗪-2-羧酸盐的生成与结构表征

IF 1.6 3区化学

Journal of Sulfur Chemistry Pub Date : 2026-01-02 Epub Date: 2025-11-29 DOI: 10.1080/17415993.2025.2593646

Evgenia Dmitrieva , Susanne Machill , Horst Hartmann

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Catalyst free, three components synthesis of new 2-(1,3-dithiol-2-ylidene)malononitrile and 2-(thiazol-2-ylidene)malononitrile from nitroepoxides and malononitrile-heterocumulene adducts 无催化剂，三组分合成新的2-（1,3-二硫醇-2-乙基）丙二腈和2-（噻唑-2-乙基）丙二腈

IF 1.6 3区化学

Journal of Sulfur Chemistry Pub Date : 2026-01-02 Epub Date: 2025-10-24 DOI: 10.1080/17415993.2025.2577150

Manijeh Nematpour

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Na2S•9H2O/DABCO/H2O: a metal-free system for chemoselective reduction of chalcones Na2S•9H2O/DABCO/H2O：用于查尔酮化学选择性还原的无金属体系

IF 1.6 3区化学

Journal of Sulfur Chemistry Pub Date : 2026-01-02 Epub Date: 2025-12-16 DOI: 10.1080/17415993.2025.2604043

Xiao Tan , Xiang-Ting Zheng , Jun-Feng He , Jin-Ke Tan , Ning Kang , Yun-Zhu Liu , Zhen-Shen Ouyang , Ye-Ding Zhao , Cai-Yun Peng , Rong-Geng Fu

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Unraveling Monothioavobenzones as a chemical UVAI filter 解开单硫阿伏苯宗作为化学UVAI过滤器

IF 1.6 3区化学

Journal of Sulfur Chemistry Pub Date : 2026-01-02 Epub Date: 2025-10-15 DOI: 10.1080/17415993.2025.2571657

Deepak Kumar Sahoo , Sachin Mallikarjun More , Konkallu Hanumae Gowd

{"title":"Unraveling Monothioavobenzones as a chemical UVAI filter","authors":"Deepak Kumar Sahoo , Sachin Mallikarjun More , Konkallu Hanumae Gowd","doi":"10.1080/17415993.2025.2571657","DOIUrl":"10.1080/17415993.2025.2571657","url":null,"abstract":"<div><div>Avobenzone is a versatile dibenzoyl methane-based chemical UVA filter and loses its activity upon exposure to UV radiation/sunlight. It loses its UVA filtering activity due to photoinduced tautomerization from keto–enol to diketo form. Monothiodibenzoylmethane has exhibited photochemical transformation between thione-enol to keto-thiol form instead of thione-keto form. Such transformation in monothioavobenzones would be beneficial, provided thione-enol and keto-thiol forms have absorbance in the UVA region (315-400 nm). Using the computational platform working on density functional theory (DFT), the current report computes the physicochemical properties of monothioavobenzones and compares them with those of avobenzone/dithioavobenzone. The UV spectra were computed using TD-DFT with B3LYP-D3 functional and 6-31G** basis set. The activation energy barrier for tautomerization was computed using AutoTS. The bond dissociation energy for Norrish Type-I clevages was achieved using B3LYP functional with LACV3P** basis set. Monothioavobenzones differ from native avobenzone and dithioavobenzone, having broad UVA absorbance, stabilizing non-chelated enethiol forms, and increased bond dissociation energy for potential Norrish Type-I cleavages. These studies demonstrate that monothioavobenzones are a unique chemical UVAI filter that may be useful for cosmetics.</div></div><div><div>Abbreviations: AutoTS: auto transition state; BDE: bond dissociation energy; MTDBM: monothiodibenzoylmethane</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"47 1","pages":"Pages 118-133"},"PeriodicalIF":1.6,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145996123","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Multiscale machine learning strategies for designing high-performance indaceno-bithiophene-based polymers 设计高性能indaceno- bi噻吩基聚合物的多尺度机器学习策略

IF 1.6 3区化学

Journal of Sulfur Chemistry Pub Date : 2025-11-02 Epub Date: 2025-07-30 DOI: 10.1080/17415993.2025.2539778

Remah A.S. Radi , Mohammed F. Hassan , Fatima J. Hassoun , Hussein A.K. Kyhoiesh , Hassan E. Abd Elsalam , Islam H. El Azab

{"title":"Multiscale machine learning strategies for designing high-performance indaceno-bithiophene-based polymers","authors":"Remah A.S. Radi , Mohammed F. Hassan , Fatima J. Hassoun , Hussein A.K. Kyhoiesh , Hassan E. Abd Elsalam , Islam H. El Azab","doi":"10.1080/17415993.2025.2539778","DOIUrl":"10.1080/17415993.2025.2539778","url":null,"abstract":"<div><div>A machine learning (ML) assisted reverse polymer engineering approach was employed to design indaceno-bithiophene polymers with high glass transition temperature (Tg). A dataset of 482 indaceno-bithiophene-based polymers was collected and used to train several ML models, including random forest, decision tree, AdaBoost, and gradient boosting. The random forest model exhibited the highest performance with an R2 value of 0.97 and a mean squared error (MSE) of 19.69. Feature importance analysis revealed that heavy atoms, Chi1, Chi0, LabuteASA, Chi0v, and estate_VSA8 were the most important descriptors contributing to the predicted Tg values. Using the trained random forest model, 306 new indaceno-bithiophene polymers were designed with predicted Tg values ranging from 224-667. The highest predicted Tg value of 667 was achieved, indicating that the designed polymers possess high thermal stability. The synthetic accessibility of the designed polymers was also evaluated, with scores ranging from 0.001 to 0.20. This work demonstrates the potential of ML-assisted reverse polymer engineering in designing high-performance polymers with tailored properties. The approach can be applied to other polymer systems, facilitating the rapid development of novel materials with improved thermal stability.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"46 6","pages":"Pages 1191-1209"},"PeriodicalIF":1.6,"publicationDate":"2025-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145493118","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Synthetic relevance and mechanistic insights of sulfonylation reactions using sulfonylhydrazides 利用磺酰肼的磺化反应的合成相关性和机理见解

IF 1.6 3区化学

Journal of Sulfur Chemistry Pub Date : 2025-11-02 Epub Date: 2025-09-18 DOI: 10.1080/17415993.2025.2560441

Tanu Gupta , Manish Raj , Priya Kumari , Premlata , Priyanka Kumari , Chandan Kumar Chanchal , Chandra Kant , Neetu Singh , Rajesh Kumar

{"title":"Synthetic relevance and mechanistic insights of sulfonylation reactions using sulfonylhydrazides","authors":"Tanu Gupta , Manish Raj , Priya Kumari ,  Premlata , Priyanka Kumari , Chandan Kumar Chanchal , Chandra Kant , Neetu Singh , Rajesh Kumar","doi":"10.1080/17415993.2025.2560441","DOIUrl":"10.1080/17415993.2025.2560441","url":null,"abstract":"<div><div>Sulfur-containing organic molecules play vital roles in natural products, pharmaceuticals, ligands, catalysts, and materials science. The construction of C–S bonds is a key strategy for synthesizing such compounds, including sulfides, sulfoxides, and sulfones. Although sulfur has long been utilized in chemical synthesis, sulfonyl hydrazides have only recently emerged as efficient sulfur sources. Under suitable conditions-thermal, basic, radical, oxidative, or transition metal-catalyzed-the hydrazinyl group of sulfonyl hydrazides can be readily removed, enabling the sulfonyl unit to couple with diverse substrates. This versatility allows the synthesis of sulfones, sulfonamides, sulfonyl halides, thiosulfonates, and selenosulfonates through C–S, N–S, X–S, S–S, and Se–S bond formations. One limitation historically hindering the development of C–S coupling strategies is the unpleasant odor of sulfur-containing intermediates, which may explain the relatively lower attention compared to other C–heteroatom bond-forming reactions. Nevertheless, the pursuit of efficient and practical sulfur sources continues, driven by the broad utility of organosulfur compounds. Recent advances have provided innovative, reliable methodologies for C–S bond formation, significantly expanding the synthetic toolbox. This review summarizes and discusses the progress in C–S bond construction employing sulfonyl hydrazides as versatile sulfur donors.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"46 6","pages":"Pages 975-1054"},"PeriodicalIF":1.6,"publicationDate":"2025-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145493271","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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