Journal of Sulfur Chemistry最新文献_第6页

Computational and experimental analysis of catalyst-free and expeditious synthesis of Benzo[4,5]imidazo[2,1-b]thiazole derivatives 无催化剂快速合成苯并[4,5]咪唑并[2,1-b]噻唑衍生物的计算和实验分析

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2024-01-01 DOI: 10.1080/17415993.2023.2266083

Ruby Singh , Aman Singh , Diksha Bhardwaj , Shobhana Sharma

引用次数: 0

Machine learning-assisted methods for prediction and optimization of oxidative desulfurization of gas condensate via a novel oxidation system 通过新型氧化系统预测和优化气体冷凝物氧化脱硫的机器学习辅助方法

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2024-01-01 DOI: 10.1080/17415993.2023.2257827

Babak Pouladi Borj , Mohammad Ali Fanaei , Morteza Esfandyari , Atiyeh Naddaf , Dariush Jafari , Gholamreza Baghmisheh

{"title":"Machine learning-assisted methods for prediction and optimization of oxidative desulfurization of gas condensate via a novel oxidation system","authors":"Babak Pouladi Borj , Mohammad Ali Fanaei , Morteza Esfandyari , Atiyeh Naddaf , Dariush Jafari , Gholamreza Baghmisheh","doi":"10.1080/17415993.2023.2257827","DOIUrl":"10.1080/17415993.2023.2257827","url":null,"abstract":"<div>The aim of this study is to predict the efficiency of oxidative desulfurization method (in a gas–liquid oxidation system) for gas condensate using artificial intelligence (AI) systems such as Fuzzy Inference System, Adaptive Neuro-Fuzzy Inference System (ANFIS), Genetic Algorithm (GA)-Fuzzy, and GA-ANFIS. The method utilizes mixtures of H2SO4, HNO3, and NO2 as oxidant agents in various amounts. The optimal parameters of the proposed models were determined using GA, and statistical parameters such as mean absolute error, average relative deviation, and correlation coefficient were used to compare the models. The correlation coefficients for Fuzzy, ANFIS, GA-Fuzzy, and GA-ANFIS models were found to be 0.5899, 0.7831, 0.9693, and 0.9687, respectively. The results indicated that ANFIS-GA and Fuzzy-GA models can effectively predict the desulfurization efficiency of the novel technique. Furthermore, the use of GA improved the performance of the Fuzzy and ANFIS models and enhanced their prediction accuracy. Overall, this study demonstrates the potential of AI systems in predicting the efficiency of novel chemical methods for industrial applications.</div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135148868","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

Synthesis, crystal structures and antimicrobial activities of 3-methyl and 3-bromo substituted benzo[b]thiophene based thiosemicarbazones 3-甲基和 3-溴取代的苯并[b]噻吩基硫代氨基甲酸盐的合成、晶体结构和抗菌活性

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2024-01-01 DOI: 10.1080/17415993.2023.2260916

Emine Öztürk , Elif Subaşı , Ece Su Çakmakçı , Aslı Şahiner , Betül Şen Yüksel

{"title":"Synthesis, crystal structures and antimicrobial activities of 3-methyl and 3-bromo substituted benzo[b]thiophene based thiosemicarbazones","authors":"Emine Öztürk , Elif Subaşı , Ece Su Çakmakçı , Aslı Şahiner , Betül Şen Yüksel","doi":"10.1080/17415993.2023.2260916","DOIUrl":"10.1080/17415993.2023.2260916","url":null,"abstract":"<div>A series of thiosemicarbazones (TSCs) (L1–5) containing benzothiophen moiety were prepared via the reaction of 3-methyl/3-bromobenzo[b]thiophene-2-carboxaldehyde with appropriate thiosemicarbazides. The compounds were confirmed by elemental analysis, FT-IR, 1H NMR, MALDI-TOF and single crystal X-Ray diffraction techniques. The compounds exist in the E conformation with respect to the azomethine C = N double bond as confirmed by their C8/C9/N1/N2 torsion angles being 178.4(2)° (L1), – 175.2(5)/177.4(5)° (L2), 177.5(2)° (L3), 179.7(3)° (L4), and – 177.4(7)° (L5). These compounds were researched for their antibacterial activity against Gram-positive bacteria (E. faecalis and S. aureus), Gram-negative bacteria (E. coli, P. aeruginosa and S. marcescens) and antifungal activity against a yeast species C. albicans. The ligands possessed varying degrees of antimicrobial activity. Generally, the compounds demonstrated higher efficacy against gram-positive bacteria than gram-negative ones. The antifungal activity of the compounds against C. albicans was found to be lower in comparison to their activity against bacteria.</div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136060704","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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Assessing the sensing performance of a decorated B22 nanocluster for SO2 gas detection: an in silico study 评估用于二氧化硫气体检测的装饰 B22 纳米团簇的传感性能：一项模拟研究

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2024-01-01 DOI: 10.1080/17415993.2023.2272008

Saeedeh Kamalinahad , Esmail Vessally

{"title":"Assessing the sensing performance of a decorated B22 nanocluster for SO2 gas detection: an in silico study","authors":"Saeedeh Kamalinahad , Esmail Vessally","doi":"10.1080/17415993.2023.2272008","DOIUrl":"10.1080/17415993.2023.2272008","url":null,"abstract":"<div>This study utilized DFT calculations to evaluate the interaction between SO2 gas and the surface of a B22 nanocluster decorated with Sc and Ti atoms as a chemical sensor. The optimized and electronic characteristics of pristine B22 and SO2 gas revealed that the pristine B22 was not a good candidate for sensing SO2 gas, and its electrical properties were not significantly altered. To improve the sensing properties of the B22 nanocluster, a decoration strategy was employed using Sc and Ti atoms. The results demonstrated that promising outcomes were achieved by decorating the B22 nanocluster with these metal atoms. After full optimization, two stable configurations were obtained between SO2 gas and the M/B22 structure; S7 (resulting from the interaction between Sc/B22 and SO2 gas) and S8 (resulting from the interaction between Ti/B22 and SO2 gas), with Eads values of −24.89 and −22.45 kcal/mol using the PBE/6-311G(d) level of theory, respectively. The electronic properties of the M/B22 structure were significantly altered after the adsorption of the SO2 molecule. The energy gap between HOMO and LUMO orbitals of S7 and S8 configurations was changed, which could be used as a chemical signal. Ultimately, we concluded that the M/B22 structure decorated with Sc and Ti atoms could be a potential sensor for the detection of SO2 gas.</div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135218185","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

Synthesis, spectroscopic characterization and anticancer potential studies of organoruthenium(II) arene dithiocarbamate complexes 有机钌（II）炔二硫代氨基甲酸酯配合物的合成、光谱特性和抗癌潜力研究

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2024-01-01 DOI: 10.1080/17415993.2023.2253343

Athandwe M. Paca , Saheed O. Benson , Amos A. Fatokun , Peter A. Ajibade

{"title":"Synthesis, spectroscopic characterization and anticancer potential studies of organoruthenium(II) arene dithiocarbamate complexes","authors":"Athandwe M. Paca , Saheed O. Benson , Amos A. Fatokun , Peter A. Ajibade","doi":"10.1080/17415993.2023.2253343","DOIUrl":"10.1080/17415993.2023.2253343","url":null,"abstract":"<div>Four organoruthenium(II) arene dithiocarbamate complexes: RuCl(piperidine dithiocarbamate)(p-cymene), C1; RuCl(1-phenylpiperazine dithiocarbamate)(p-cymene), C2, RuCl(ethylphenyl dithiocarbamate)(p-cymene), C3; RuCl(4-benzylpiperidine dithiocarbamate)(p-cymene), C4 were synthesized and characterized by elemental analysis, UV-Vis, FTIR, NMR and mass spectroscopic techniques. Spectroscopic data indicate that the complexes are four coordinate tetrahedral geometry consisting of one dithiocarbamato anion, p-cymene and a chlorido ligand around the ruthenium(II) ion. The dithiocarbamato anions coordinate the ruthenium(II) ions isobidentately. The cytotoxic effects of the compounds were assessed against human cervical cancer (HeLa) and human lung fibroblast (MRC5-SV2) cell lines using the 3-(4,5-dimethylthiazol-2-yl)−2,5-diphenyl tetrazolium bromide (MTT) assay. Only two compounds, C1 and C3 showed potent cytotoxicity after 48 h treatment. C1 was the most potent, with IC50 values of 6.7 ± 2.3 µM and 8.1 ± 0.8 µM against the HeLa and MRC5-SV2 cells, respectively, while C3 had IC50 values of 11.5 ± 3.1 µM and 10.3 ± 1.3 µM, respectively. Remarkably, compared to cisplatin (used as the reference anticancer drug), C1 was twice more potent against HeLa cells and more than five times more potent against MRC5-SV2 cells, while C3 was nearly equipotent with cisplatin against HeLa cells but five times more potent against MRC5-SV2 cells. These two compounds exhibited good potential as anticancer agents, thus warranting further studies.</div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136080658","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

Thiosemicarbazone Schiff base ligands and their complexes with nickel, palladium and platinum show anticancer and antibacterial activities 硫代氨基甲酸席夫碱配体及其与镍、钯和铂的配合物显示出抗癌和抗菌活性

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2024-01-01 DOI: 10.1080/17415993.2023.2255711

Md. Azharul Arafath

{"title":"Thiosemicarbazone Schiff base ligands and their complexes with nickel, palladium and platinum show anticancer and antibacterial activities","authors":"Md. Azharul Arafath","doi":"10.1080/17415993.2023.2255711","DOIUrl":"10.1080/17415993.2023.2255711","url":null,"abstract":"<div>The thiosemicarbazone containing polydentate Schiff base ligand is attracting interest in the field of coordination and biological application. The metal complexes exhibited stronger activity than free ligands against both cancer and bacteria due to the greater lipophilicity of complexes. These ligands possess hard and soft base S-N-O coordinating sites, which participate in chelation simultaneously with metal ions. These ligands could coordinate to transition metals through various modes. The paper focuses on the coordination of the thiosemicarbazone Schiff base ligands with nickel, palladium, and platinum metal ions to generate biologically active complexes. Both the ligands and the metals have strong biological properties. So, the most important biological activities, particularly anticancer and antibacterial are considered in the study. There is a lot of scientific data available regarding Schiff base ligands and their transition metal complexes. Still, our study collects more informative data, from the past to date, of Schiff base thiosemicarbazone ligands and their complexes. The nickel complex showed higher activity than cisplatin against Hela cancer cell, HCT 116 with IC50 of 7.9 ± 0.2 µM and 10.1 ± 0.09 µM respectively. These types of compounds could be used as potential medicinal agents in the near future against various lethal diseases.</div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135982423","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

Benzenesulfonamide based 1,3,4-oxadiazole derivatives: synthesis, pharmacokinetic property prediction, bovine carbonic anhydrase activity and molecular docking studies 苯磺酰胺基 1,3,4-恶二唑衍生物：合成、药代动力学特性预测、牛碳酸酐酶活性和分子对接研究

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2024-01-01 DOI: 10.1080/17415993.2023.2257822

E. Alpınar , M. O. Kaya , Ö. Güleç , T. Demirci , Y. Kaya , M. Arslan

{"title":"Benzenesulfonamide based 1,3,4-oxadiazole derivatives: synthesis, pharmacokinetic property prediction, bovine carbonic anhydrase activity and molecular docking studies","authors":"E. Alpınar , M. O. Kaya , Ö. Güleç , T. Demirci , Y. Kaya , M. Arslan","doi":"10.1080/17415993.2023.2257822","DOIUrl":"10.1080/17415993.2023.2257822","url":null,"abstract":"<div>Sulphur-containing compounds are highly significant as they can possess a variety of biological activities that make them useful for pharmacological purposes and for the mechanism by which drugs such as antibiotics bind to and disrupt bacterial cell walls. In this study, novel thioalkyl substituted-1,3,4 oxadiazole-bearing sulfonamide compounds have been successfully synthesized and characterized by 1HNMR, 13CNMR, IR and elemental analysis. The effects of different thioalkyl groups on the 1,3,4 oxadiazole group, the IC50 value for Bovine Carbonic Anhydrase (BCA) found by in vitro, density functional theory (DFT) calculations, pharmacokinetics prediction and molecular docking are aimed to reveal the interactions on BCA. Firstly, pharmacokinetic predictions of thioalkyl substituted 1,3,4-oxadiazole compounds were generated to predict their potential hazards. Secondly, the predicted molecular docking data and 2D interaction were analyzed based on the best configuration from DFT optimization. Finally, the inhibition against BCA was analyzed in vitro and compared with the theoretical data. The compound (5o) has the best value such as IC50 = 51.80 µM, HOMO–LUMO (ΔE 4.488 Ev), ΔG −7.69 kcal/mol, Full fitness −2152.72 FF and predicted toxicity results showed no significant results except hepatotoxicity.</div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135094087","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

A simple synthetic approach to the construction of novel 2-amino-5-mercapto-6-(mercaptomethyl)-4-aryl-4H-pyran-3-carbonitriles 构建新型2-氨基-5-巯基-6-(巯基甲基)-4-芳基- 4h -吡喃-3-碳腈的简单合成方法

IF 2.2 3区化学

Journal of Sulfur Chemistry Pub Date : 2023-08-18 DOI: 10.1080/17415993.2023.2249163

T. Ali, M. Assiri

引用次数: 0

Deep eutectic solvents with ultrasonic energy as an environmentally benign and green approach for the synthesis of bisthioglycolic acid derivatives 深共晶溶剂与超声能量作为一种绿色环保的合成双巯基乙酸衍生物的方法

IF 2.2 3区化学

Journal of Sulfur Chemistry Pub Date : 2023-08-07 DOI: 10.1080/17415993.2023.2242994

Gobind Kumar, Parvesh Singh, G. Bhargava, Baljinder Singh Gill, J. Rajput, Rupesh Kumar

引用次数: 0

The optimization of the adsorption desulfurization process for dibenzothiophene in a model oil using different ratios of hybrid MOF: AC micro adsorbers MOF:AC混合微吸附剂对模型油中二苯并噻吩吸附脱硫过程的优化

IF 2.2 3区化学

Journal of Sulfur Chemistry Pub Date : 2023-07-27 DOI: 10.1080/17415993.2023.2241594

Y. Salih

{"title":"The optimization of the adsorption desulfurization process for dibenzothiophene in a model oil using different ratios of hybrid MOF: AC micro adsorbers","authors":"Y. Salih","doi":"10.1080/17415993.2023.2241594","DOIUrl":"https://doi.org/10.1080/17415993.2023.2241594","url":null,"abstract":"Elimination of the release of hazardous sulfur compounds into the environment is imperative, and achieving this requires the desulfurization of petroleum products using an effective method. Adsorption desulfurization is gaining as a cost-effective alternative to various other techniques. In this study, cobalt-based metal-organic framework (Co-MOF) and Hybrid MOF: AC adsorbers were prepared using various ratios through the solvothermal method. The objective was to determine the optimal ratio for maximum removal of dibenzothiophene in a model oil through batch process adsorption. The adsorbers were characterized using FTIR, XRD, FESEM-EDS, and N2 adsorption-desorption analysis. The results indicated that a ratio of 1:5 MOF: AC achieved a 98% removal (147.57 mg/g) of DBT among (MOF, AC, 1:1 MOF: AC, 1:2 MOF: AC, and 1:10 MOF: AC) due to its optimal number of active sites and surface area. Furthermore, the optimal conditions for maximum DBT adsorption were a dosage of 0.1 g and a contact time of 2 h. The kinetic study of the adsorber showed conformity with a pseudo-first-order model. GRAPHICAL ABSTRACT","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2023-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47456188","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