Journal of Sulfur Chemistry最新文献

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Synthesis, antiviral activity against wild-type SARS-CoV-2 and molecular docking studies of new aryl(1,2-dithiolo[3,4-c]quinolin-1-ylidene)amines 新型芳基（1,2-二噻唑[3,4-c]喹啉-1-酰基）胺的合成、抗病毒活性及分子对接研究

IF 2.1 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Sulfur Chemistry

Pub Date : 2025-01-02 DOI: 10.1080/17415993.2024.2386347

Svetlana Medvedeva , Nadezhda Stolpovskaya , Alexey Sulimov , Ivan Ilin , Danil Kutov , Athina Geronikaki , Oleg Pyankov , Dmitriy Shcherbakov , Varvara Chirkova , Svetlana Belenkaya , Ekaterina Volosnikova , Elena Sharlaeva , Ksenia Bondarenko , Vladimir Sulimov , Khidmet Shikhaliev

Unlike most attempts to find compounds with activity against SARS-CoV-2 aimed at reusing approved drugs, our goal was to find compounds with antiviral activity among the 1,2-dithioloquinoline derivatives we synthesized. These compounds exhibit pleiotropic effects, having a novel structure compared to known pharmaceuticals. In this work, we diversified the structure of 1,2-dithioloquinoline by introducing various substituents (chlorine atom, ether, amide, sulfonamide groups, pharmacophore heterocycles) into different positions of this tricyclic framework. Using docking with further quantum chemical post-processing of calculations of the created virtual library of 404 structures, more than ten compounds of the aryl(4,4-dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinoline-1-ylidene)amine series were discovered, synthesized and experimentally studied. The bioactive screening of newly synthesized compounds revealed that six of them demonstrate suppression of SARS-CoV-2 replication in Vero E6 cell culture in the micromolar range of EC₅₀ values (from 0.27 to 98.48 μM). The best compound, in the structure of which fragments of tricyclic dithioloquinoline and streptocide are combined, demonstrated a highest ability to protect Vero E6 cells from SARS-CoV-2 with EC₅₀ = 0.27 μM, as well as low cytotoxicity with a selectivity index SI > 370, exceeding all reference values compounds used in the study (remdesivir, GC376, ML188).

与大多数旨在重复使用已批准药物的抗SARS-CoV-2活性化合物的尝试不同，我们的目标是在我们合成的1,2-二硫代喹啉衍生物中找到具有抗病毒活性的化合物。这些化合物表现出多效性，与已知药物相比具有新颖的结构。在这项工作中，我们通过在这个三环框架的不同位置引入不同的取代基（氯原子、醚基、酰胺基、磺胺基、药效团杂环）来实现1,2-二硫代喹啉结构的多样化。通过对接所建立的404个结构虚拟库的进一步量子化学后处理计算，发现、合成和实验研究了芳基（4,4-二甲基-4,5-二氢- 1h -[1,2]二噻唑[3,4-c]喹啉-1-乙基）胺系列的十多个化合物。新合成化合物的生物活性筛选表明，其中6个化合物在EC50值（0.27 ~ 98.48 μM）的微摩尔范围内抑制了Vero E6细胞中SARS-CoV-2的复制。最佳化合物的结构是三环二硫代喹啉和杀链剂片段的结合，其对Vero E6细胞的保护能力最高，EC50 = 0.27 μM，并且具有较低的细胞毒性，选择性指数为SI >； 370，超过了研究中使用的所有参考值化合物（remdesivir, GC376, ML188）。

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引用次数: 0

Recent progress in the synthesis of C-S bond via sulfonyl hydrazides 磺酰肼合成C-S键的研究进展

IF 2.1 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Sulfur Chemistry

Pub Date : 2025-01-02 DOI: 10.1080/17415993.2024.2420796

Uday Mishra , Budhdeo Gautam , Priyanka Kumari , Divya Mathur , Pallavi Jain , Amreeta Preetam , Vishnu Kumawat , Neeta Azad , Neetu Singh , Ram Kumar , Navedul Haque , Rajesh Kumar

In recent years, Sulfonyl hydrazides have emerged as powerful reagents for sulfonyl sources because of their easy availability, stability, and non-toxic nature. The hydrazinyl group can be easily detached from sulfonyl hydrazides using oxidative, thermal, radical, basic, or metal-catalyzed conditions. In this review, we have collected recent protocols for preparing sulfones, sulfides, and sulfoxides from the ideal starting material, sulfonyl hydrazides using various transition metals or in metal-free conditions.

近年来，磺酰肼因其易于获得、稳定和无毒的性质而成为磺酰源的有力试剂。在氧化、热、自由基、碱或金属催化的条件下，肼基可以很容易地与磺酰肼分离。在这篇综述中，我们收集了最近从理想的起始材料，磺酰肼，使用各种过渡金属或在无金属条件下制备砜，硫化物和亚砜的方法。

引用次数: 0

In-situ formation of boehmite and ammonium aluminum carbonate hydroxide for facile synthesis of γ-Al2O3 as industrial catalyst support used for hydrodesulfurization 原位生成薄水铝石和碳酸铝铵氢氧化物，方便合成γ-Al2O3作为工业催化剂载体，用于加氢脱硫

IF 2.1 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Sulfur Chemistry

Pub Date : 2025-01-02 DOI: 10.1080/17415993.2024.2428605

Azadeh Papan , Amin Mardanloo , Yasin Mehdizadeh Chellehbari

Alumina-supported CoMo catalysts have been widely used for hydrodesulfurization of various kinds of feeds. In the current research, γ-Al₂O₃ was synthesized through the simultaneous formation of boehmite and ammonium aluminum carbonate hydroxide (AACH) precursors under controlled pH and temperature conditions. After optimization of the textural properties, γ-Al₂O₃ was utilized as catalyst support for the immobilization of catalytically active species and obtaining CoMo/γ-Al₂O₃-n (concentration of Al(NO₃)₃.9H₂O solutions (n) = 30, 40, 50, 60, 70, 80, 90, and 100 g/L) catalysts via wet impregnation technique. Moreover, this preparation method was applied for the successful large-scale synthesis of CoMo/γ-Al₂O₃-n. The catalyst was characterized by FT-IR, powder X-ray diffraction (XRD), thermogravimetric analysis, inductively-coupled plasma (ICP), scanning electron microscopy (SEM), energy dispersive X-ray (EDX) analysis and Brunauer–Emmett–Teller (BET). The conversion of thiophene over CoMo/γ-Al₂O₃ was studied to assess the catalytic performance. The catalytic activity and stability of our reported catalyst were comparable with that of KATALCO_JM 41-6 T commercial catalyst.

Highlights

Mixture of boehmite and AACH precursors was synthesized by co-precipitation method
The precursors were thermally decomposed to extruded γ-Al₂O₃ as catalyst support
The properties of γ-Al₂O₃ were tuned by various concentrations of Al solution
CoMo/γ-Al₂O₃ was prepared by the impregnation of γ-Al₂O₃ in the Co and Mo solutions
CoMo/γ-Al₂O₃ catalyst was sulfided and used for hydrodesulfurization of thiophene

氧化铝负载型CoMo催化剂已广泛应用于各种进料的加氢脱硫。在本研究中，在控制pH和温度的条件下，通过同时生成薄水铝石和碳酸铝铵氢氧化物（AACH）前体来合成γ-Al2O3。优化结构性能后，以γ-Al2O3为催化剂载体，通过湿浸渍法制备CoMo/γ-Al2O3-n (Al（NO3)3.9H2O溶液浓度(n) = 30、40、50、60、70、80、90、100 g/L）催化剂。此外，该制备方法还成功用于CoMo/γ-Al2O3-n的大规模合成。采用红外光谱（FT-IR）、粉末x射线衍射（XRD）、热重分析、电感耦合等离子体（ICP）、扫描电镜（SEM）、能量色散x射线（EDX）分析和布鲁诺尔-埃米特-泰勒（BET）等手段对催化剂进行了表征。研究了噻吩在CoMo/γ-Al2O3上的转化反应，以评价其催化性能。催化剂的催化活性和稳定性与KATALCOJM 41- 6t商用催化剂相当。用共沉淀法合成了薄水铝石和AACH前驱体的混合物，前驱体被热分解成挤压的γ-Al2O3作为催化剂载体，不同浓度的Al溶液调节了γ-Al2O3的性能，将γ-Al2O3浸染在Co和Mo溶液中制备了como /γ-Al2O3催化剂，并将como /γ-Al2O3催化剂硫化用于噻吩的加氢脱硫

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引用次数: 0

Investigation of synthesis, spectroscopic characterization, crystal structure, and computational studies of 3-(4-(dimethylamino)phenyl)-1,5-di(thiophen-2- yl)pentane-1,5-dione as potent against Cathepsin S 抗组织蛋白酶S的3-（4-（二甲氨基）苯基）-1,5-二（噻吩-2-基）戊烷-1,5-二酮的合成、光谱表征、晶体结构和计算研究

IF 2.1 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Sulfur Chemistry

Pub Date : 2025-01-02 DOI: 10.1080/17415993.2024.2407879

Walid Sharmoukh , Atazaz Ahsin , Subramani Karthikeyan , Shaaban K. Mohamed , Islam S. Marae , Etify A. Bakhite , Abdelhamid A. E. Soliman , Maha G. M. Gahtan , Hatem A. Abuelizz , Rashad Al-Salahi , Joel T. Mague , Youness El Bakri

The chief purpose of this work was to synthesize and characterize 3-(4-(dimethylamino)phenyl)-1,5-di(thiophen-2-yl)pentane-1,5-dione (4) whose structure was subsequently confirmed by single-crystal X-ray analysis. This molecule adopts a conformation approximating a three-bladed fan. In the crystal, C–H···O and C–H···S hydrogen bonds, together with C–H···π(ring) interactions form corrugated layers parallel to the bc plane. Electronic structure calculations were performed at the ωB97xd/def2tzvp level to explore the reactivity and topology of the molecule. Quantum theory of atoms in molecule (QTAIM) and NBO studies provide bonding characteristics and the extent of charge transfer with orbital energies computed from FMO theory together with optical and nonlinear optical (NLO) properties. A Hirschfeld surface analysis was performed to explore the nature of interactions in the crystal packing and the dispersion interactions were found to have a significant role in stabilizing the crystal structure. The H···H interactions are the most significant among the intermolecular interactions. Compound 4 was subjected to structural activity relationship analysis and exhibited potency against Cathepsin S. Molecular docking and molecular dynamics analysis were carried out to understand the binding interaction mechanism and stability of 4 in its complex with Cathepsin S.

本工作的主要目的是合成并表征3-（4-（二甲氨基）苯基）-1,5-二（噻吩-2-基）戊烷-1,5-二酮(4)，其结构随后通过单晶x射线分析证实。这种分子的构象近似于三叶扇。在晶体中，C-H··O和C-H··S氢键与C-H···π（环）相互作用形成平行于bc平面的波纹层。在ωB97xd/def2tzvp水平上进行电子结构计算，以探索分子的反应性和拓扑结构。分子中原子的量子理论（QTAIM）和NBO研究提供了键特性和电荷转移程度，以及由FMO理论计算的轨道能量，以及光学和非线性光学（NLO）性质。通过Hirschfeld表面分析探讨了晶体填料中相互作用的性质，发现色散相互作用在稳定晶体结构方面起着重要作用。在分子间相互作用中，H···H相互作用最为显著。对化合物4进行了结构活性关系分析，并显示出对Cathepsin S的抑制作用。通过分子对接和分子动力学分析，了解化合物4与Cathepsin S配合物的结合作用机制和稳定性。

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引用次数: 0

Effect of organic acid additives on sulfite oxidation in a calcium-based slurry 有机酸添加剂对钙基浆料中亚硫酸盐氧化的影响

IF 2.1 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Sulfur Chemistry

Pub Date : 2025-01-02 DOI: 10.1080/17415993.2024.2420794

Ji Eun Jeong , Ji Hyeon Hwang , Chang-Yong Lee

The forced oxidation of sulfite ions was conducted to obtain high-quality gypsum in the flue gas desulfurization system. The effects of formic, lactic, acrylic, acetic, propionic, and hexanoic acids added to calcium-based slurry on sulfite oxidation were investigated in this study. Sulfite oxidation was inhibited when the pKa value of organic acids was small or the carbon chain was long. In the identical slurry pH 6, the SO₄^2- fractions of slurries with formic and lactic acids, which have the smallest pK_a values, were lower than half that of the additive-free slurry. The addition of hexanoic acid with the longest carbon chain showed a similar SO₄^2- fraction to that of additive-free slurry. These results indicate that the inhibitory effect on sulfite oxidation is more expressed by the acidity of organic acids. The SO₄^2- fraction in the slurry affects the growth and quality of gypsum crystals. The slurry with acetic acid presented the highest SO₄^2- fraction and resulted in the formation of high-quality gypsum crystals. The findings of this study can contribute to the selection of organic acid additives with high desulfurization efficiency and the production of high-quality gypsum.

在烟气脱硫系统中对亚硫酸盐离子进行强制氧化以获得高质量的石膏。研究了钙基浆料中添加甲酸、乳酸、丙烯酸、乙酸、丙酸和己酸对亚硫酸盐氧化的影响。当有机酸的pKa值较小时或碳链较长时，亚硝酸盐的氧化被抑制。在相同的料浆pH为6的情况下，添加甲酸和乳酸的料浆的SO42-馏分比不添加添加剂的料浆的SO42-馏分低一半，其pKa值最小。碳链最长的己酸的加入与无添加剂浆的SO42分数相近。这些结果表明，有机酸对亚硫酸盐氧化的抑制作用更多地表现为有机酸的酸性。浆料中的SO42分数影响石膏晶体的生长和质量。添加乙酸的浆料SO42分数最高，可形成高质量的石膏晶体。研究结果有助于选择脱硫效率高的有机酸类添加剂，生产高质量的石膏。

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引用次数: 0