Journal of the Brazilian Chemical Society最新文献

Multi-Spectroscopic and Molecular Docking Insights into the Effects of Structural Differences among Three Curcuminoids on β-Lactoglobulin Glycation 三种姜黄素结构差异对β-乳球蛋白糖基化影响的多光谱和分子对接研究

4区化学

Journal of the Brazilian Chemical Society Pub Date : 2025-12-10 DOI: 10.21577/0103-5053.20250181

Xuejie Zhang, Lixia Yuan, Aiju Chen, Yueqi Wang, Yiyun Yang, Huimin Liu, Yushu Wu, Ruijie Shi, Min Liu

{"title":"Multi-Spectroscopic and Molecular Docking Insights into the Effects of Structural Differences among Three Curcuminoids on β-Lactoglobulin Glycation","authors":"Xuejie Zhang, Lixia Yuan, Aiju Chen, Yueqi Wang, Yiyun Yang, Huimin Liu, Yushu Wu, Ruijie Shi, Min Liu","doi":"10.21577/0103-5053.20250181","DOIUrl":"https://doi.org/10.21577/0103-5053.20250181","url":null,"abstract":"The accumulation of advanced glycation end products (AGEs) contributes to various chronic diseases. In this study, using a lactose (Lac)-induced glycation model of β-lactoglobulin (BLG), we investigated the inhibitory effects of curcumin (CUR), demethoxycurcumin (DMC), and tetrahydrocurcumin (THC) on AGEs formation, with efficacy following the order: CUR > DMC > THC. Spectroscopic and microscopic techniques confirmed their ability to prevent glycation-induced conformational changes and aggregation of BLG. Fluorescence spectroscopy, molecular docking, and radical scavenging assays indicated a potential mechanism that might involve the occupation of glycation sites (Lysine 60 (Lys60) and Lysine 69 (Lys69)) of BLG, with inhibitory potency correlating with their binding affinity. Molecular dynamics (MD) simulations confirmed the structural stability of the complexes formed between BLG and the three curcuminoids. Furthermore, intracellular reactive oxygen species (ROS) assays showed that they not only alleviate cellular oxidative stress by inhibiting the production of AGEs, but also mitigate AGEs-induced cellular oxidative damage. These findings elucidate how minute structural differences among the three curcuminoids influence their ability to inhibit AGEs formation, suggesting potential mechanisms for their suppression of BLG glycation, providing a theoretical basis for developing natural anti-glycation agents.","PeriodicalId":17257,"journal":{"name":"Journal of the Brazilian Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147880041","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

Design, Synthesis and Biological Evaluation of Lupeol-3-Thiadiazole Derivatives as Novel Glutaminase 1 Inhibitors 新型谷氨酰胺酶1抑制剂lupeol -3-噻二唑衍生物的设计、合成及生物学评价

4区化学

Journal of the Brazilian Chemical Society Pub Date : 2025-01-01 DOI: 10.21577/0103-5053.20250027

Lu Wang, Shuang Tian, Qiang Lin, Yu Lin, Yukun Ma, Ran Luo, Ming Bu, Haijun Wang

{"title":"Design, Synthesis and Biological Evaluation of Lupeol-3-Thiadiazole Derivatives as Novel Glutaminase 1 Inhibitors","authors":"Lu Wang, Shuang Tian, Qiang Lin, Yu Lin, Yukun Ma, Ran Luo, Ming Bu, Haijun Wang","doi":"10.21577/0103-5053.20250027","DOIUrl":"https://doi.org/10.21577/0103-5053.20250027","url":null,"abstract":"Cancer cells rely on different metabolic pathways to maintain their unchecked cell proliferation and resistance to apoptosis. As an integral component in glutamine hydrolysis, glutaminase 1 (GLS1) has been proposed as a valuable target for cancer therapy. In this study, a series of novel lupeol derivatives were successfully synthesized using a structure-based drug design methodology. The anti-proliferative activity of these derivatives against four human cancer cell lines (A549: human non-small-cell lung cancer cells; Hep G2: human hepatocellular cancer cells; MCF-7: human breast cancer cells; MDA-MB-231: human triple-negative breast cancer cells) was assessed through the MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) assay. Compound 9c exhibited the most potent anti-proliferative activity against A549 cells (half-maximal inhibitory concentration, IC50 = 4.12 μM), and had a selectivity index of 18.27 (IC50 MRC-5 (human embryonic lung fibroblasts)/IC50 A549). Bioassay optimization further identified compound 9c as a novel GLS1 inhibitor (IC50 = 6.71 µM). Compound 9c arrested the cell cycle in the S phase. By blocking the glutamine hydrolysis pathway, it reduced cellular glutamate levels, which in turn triggered the production of reactive oxygen species (ROS) and induced apoptosis. Molecular docking revealed that compound 9c interacts via the reaction site of the variable binding pocket of GLS1. Considering these results, compound 9c holds promise as a novel GLS1 inhibitor and could be further evaluated for non-small-cell lung cancer (NSCLC) therapy.","PeriodicalId":17257,"journal":{"name":"Journal of the Brazilian Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147907356","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: 1

Multiresidue Pesticide Analysis in Cereal Grains Using Nanosized γ‑Aluminum Oxide as Effective Purification Material 利用纳米γ‑氧化铝作为有效净化材料分析谷物中多残留农药

4区化学

Journal of the Brazilian Chemical Society Pub Date : 2025-01-01 DOI: 10.21577/0103-5053.20250026

Wenbi Guan, Hong‐zhen Lian, Yimeng Cai, Su Yao, Hongwu Wang

{"title":"Multiresidue Pesticide Analysis in Cereal Grains Using Nanosized γ‑Aluminum Oxide as Effective Purification Material","authors":"Wenbi Guan, Hong‐zhen Lian, Yimeng Cai, Su Yao, Hongwu Wang","doi":"10.21577/0103-5053.20250026","DOIUrl":"https://doi.org/10.21577/0103-5053.20250026","url":null,"abstract":"This study demonstrated the application of nanosized γ-aluminum oxide as dispersive solid-phase extraction (d-SPE) sorbent to pesticides multi-residue analysis in cereal grains by gas chromatography combined with orbitrap mass spectrometry (GC-Orbitrap-MS). The influence of structural phase, particle size, and usage amount of nanosized aluminum oxide were investigated on d-SPE cleanup performance. The ability of nanosized γ-aluminum oxide to clean up interfering substances from ethyl acetate extracts of cereal grains was also evaluated. Compared with common d-SPE sorbents (i.e., primary secondary amine (PSA), basic alumina, neutral alumina, acidic alumina, octadecylsilane (C18), florisil, graphitized carbon black (GCB), and nanosized ferroferric oxide (Fe3O4)), 10 nm γ-aluminum oxide was cost-effective and exhibited much better cleanup performance with 99.72% removal of eluting matrix components for wheat kernel. Meanwhile, a multiresidue method was validated on 24 representative pesticide residues in three cereal grains (wheat kernel, rice, and corn). Acceptable average recoveries of 71.1-117.0% and relative standard deviations (RSDs) < 12.7% were obtained for all target pesticides. The method met the 5-10 μg L−1 limit of detection and 10-20 μg kg−1 limit of quantification. The results indicated that 10 nm γ-aluminum oxide represented an affordable and effective d-SPE adsorbent for pesticides multiresidue analysis in cereal grains.","PeriodicalId":17257,"journal":{"name":"Journal of the Brazilian Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147332132","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

Controllable Preparation of Mesoporous Porphyrin Polymer Used as Electrode Materials Directed by Block Copolymer Micelles 嵌段共聚物胶束定向可控制备介孔卟啉聚合物电极材料

4区化学

Journal of the Brazilian Chemical Society Pub Date : 2025-01-01 DOI: 10.21577/0103-5053.20250081

Xin Cao, Lei Xu

引用次数: 0

Trace Determination of Hormones in Peptide Powders Based on Multi-Molecular Infrared Spectroscopic and Multivariate Data Fusion 基于多分子红外光谱和多元数据融合的肽粉中激素的痕量测定

4区化学

Journal of the Brazilian Chemical Society Pub Date : 2024-10-29 DOI: 10.21577/0103-5053.20240204

Jiewen Yang, Song Wang, Xiaowen Lin, Changhua Xu

{"title":"Trace Determination of Hormones in Peptide Powders Based on Multi-Molecular Infrared Spectroscopic and Multivariate Data Fusion","authors":"Jiewen Yang, Song Wang, Xiaowen Lin, Changhua Xu","doi":"10.21577/0103-5053.20240204","DOIUrl":"https://doi.org/10.21577/0103-5053.20240204","url":null,"abstract":"A direct, high-throughput and accurate method, multi-molecular infrared spectroscopic (MMIR) data fusion, was established for the detection of trace of estrone, diethylstilbestrol, betamethasone and prednisone acetate in peptide powders based on near-infrared and mid-infrared fusion datasets. Tri-step MMIR with progressively improved resolution captured key fingerprint features of hormones in the regions of 3430-3250, 2950-2850, 1750-1550 and 1335-1050 cm-1 which were exclusively selected as the datasets. The back propagation neural network (BPNN) model with the best performance used a mid-level fusion strategy and achieved excellent root mean square error of prediction (RMSEP, 1.101 mg kg-1) and residual prediction deviation (RPD, 9.890). Compared to those of single dataset models, the RMSEP was reduced by more than 82.03%. This method had remarkable practical significance for the direct and accurate quality evaluation of peptide powder products with favorable limit of detection (LOD) but without pretreatment and chemical agents, verifying the feasibility of multiple analytical instruments for rapid and comprehensive detection of powdered foods.","PeriodicalId":17257,"journal":{"name":"Journal of the Brazilian Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147884955","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

Synthesis and Evaluation of Biological Activities of Thieno-[2,3-d]-pyrimidine Derivatives 噻吩-[2,3-d]-嘧啶衍生物的合成及生物活性评价

4区化学

Journal of the Brazilian Chemical Society Pub Date : 2024-10-11 DOI: 10.21577/0103-5053.20240198

Yue Guo, Chenglu Qian, Rongrong Yang, Zhongfei Han, G.‐R. Sun, Yaquan Sun

{"title":"Synthesis and Evaluation of Biological Activities of Thieno-[2,3-d]-pyrimidine Derivatives","authors":"Yue Guo, Chenglu Qian, Rongrong Yang, Zhongfei Han, G.‐R. Sun, Yaquan Sun","doi":"10.21577/0103-5053.20240198","DOIUrl":"https://doi.org/10.21577/0103-5053.20240198","url":null,"abstract":"A series of novel thieno[2,3-d]pyrimidine derivatives were designed, synthesized and evaluated for their biological ability. 2-Amino-4,7-dihydro-5H-thieno[2,3-d]pyrano-3-cyanonitrile was synthesized by Gewald reaction using pyranone as substrate, malonitrile and sulfur powder as raw materials and triethylamine as base at room temperature. Subsequent amination with N,N-dimethylformamide dimethyl acetal (DMF-DMA) gave N’-(3-cyano-4,7-dihydro5H-thieno[2,3-c]pyran-2-yl)-N,N-dimethylmethanimidamide. In this article, the 23 thieno[2,3-d] pyrimidines were obtained by Dimroth rearrangement condensation with different anilines, 16 of them being new compounds. Meanwhile, all compounds were assessed for breast cancer MDA-MB-231 cell line bioactivity with paclitaxel (PTX) as the positive control, and all compounds in the series showed inhibitory effects on breast cancer cell MDA-MB-231. The IC50 of compound l against MDA-MB-231 is 27.6 μM, which is similar to that of PTX with an IC50 of 29.3 μM. This means that compound l exhibits comparable inhibitory activity to PTX in MDA-MB-231 cells and may be considered as a potential anti-MDA-MB-231 inhibitor.","PeriodicalId":17257,"journal":{"name":"Journal of the Brazilian Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147890908","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

Extraction Mechanism of Hesperidin from Citrus aurantium L. Using a Novel Deep Eutectic Solvent: Experimental and Theoretical Investigation 新型深共熔溶剂提取柑桔橙皮苷机理的实验与理论研究

4区化学

Journal of the Brazilian Chemical Society Pub Date : 2024-08-28 DOI: 10.21577/0103-5053.20240175

Jun Zhou, Jinbao Tang

引用次数: 2

Allelopathic Influence of Artemisia lancea Essential Oil on Selected Broad and Narrow Weeds 刺蒿精油对特定宽、窄杂草的化感作用

4区化学

Journal of the Brazilian Chemical Society Pub Date : 2024-08-26 DOI: 10.21577/0103-5053.20240173

Zixiang Shan, Shixing Zhou, Yasir Arafat, Kai Shi, Hua Shao

{"title":"Allelopathic Influence of Artemisia lancea Essential Oil on Selected Broad and Narrow Weeds","authors":"Zixiang Shan, Shixing Zhou, Yasir Arafat, Kai Shi, Hua Shao","doi":"10.21577/0103-5053.20240173","DOIUrl":"https://doi.org/10.21577/0103-5053.20240173","url":null,"abstract":"The present study analyzed the chemical composition and phytotoxic activity of Artemisia lancea essential oil (EO). Gas chromatography-mass spectrometry (GC-MS) results showed the presence of 55 compounds, representing 82.36% of the entire EO, with eucalyptol (18.7%) being the most abundant constituent. Phytotoxic bioassay results indicated that the EO (concentration ranging from 0.25-5 mg mL-1) inhibited the growth of Amaranthus retroflexus and Setaria viridis. Root length of A. retroflexus and S. viridis were reduced with the increasing concentration of the EO, especially when the EO was applied at 1-5 mg mL-1. When treated with 1-5 mg mL-1 EO, shoot length of A. retroflexus and S. viridis were also significantly suppressed. The half maximal inhibitory concentration (IC50) values for inhibiting root and shoot growth of A. retroflexus by the EO were 0.284 and 0.246 mg mL-1; for S. viridis, the EO showed IC50 values of 0.44 and 0.262 mg mL-1 for root and shoot inhibition, respectively. The most promising findings were observed when A. lancea EO concentration reached 1 mg mL-1 and higher, which completely inhibited seed germination of A. retroflexus and S. viridis. These findings suggest A. lancea EO has potential as an eco-friendly bioherbicide for agricultural weed control.","PeriodicalId":17257,"journal":{"name":"Journal of the Brazilian Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147907181","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

Polyamidoamine Dendrimer Modified Silica Nanoparticles: A Promising Sorbent for Benzoylurea Insecticides Detection in Tea Infusions 聚酰胺胺树状大分子修饰二氧化硅纳米颗粒：一种检测茶叶中苯甲酰脲类杀虫剂的吸附剂

4区化学

Journal of the Brazilian Chemical Society Pub Date : 2024-08-06 DOI: 10.21577/0103-5053.20240152

Yanchao Zhang, Xiaoyan Cui, Xiwen Lin, Yiduo Mi, Yumei Yan, Xiaoyang Liu, Keren Jiao, Haixiang Gao, Runhua Lu, Wenfeng Zhou

{"title":"Polyamidoamine Dendrimer Modified Silica Nanoparticles: A Promising Sorbent for Benzoylurea Insecticides Detection in Tea Infusions","authors":"Yanchao Zhang, Xiaoyan Cui, Xiwen Lin, Yiduo Mi, Yumei Yan, Xiaoyang Liu, Keren Jiao, Haixiang Gao, Runhua Lu, Wenfeng Zhou","doi":"10.21577/0103-5053.20240152","DOIUrl":"https://doi.org/10.21577/0103-5053.20240152","url":null,"abstract":"This research aims to develop a precise and efficient dispersive solid-phase microextraction (DSPE) technique using third-generation polyamidoamine (PAMAM) dendrimer-grafted nanoparticles to quantify benzoylurea pesticides in green tea, black tea, and oolong tea infusions. The extraction efficiency is optimized through single-factor adjustments of key parameters, including adsorbent quantity (5-20 mg), adsorption duration (5-20 min), desorbent identity (methanol, acetonitrile), volume (100-600 μL), sodium chloride concentration (0-10%, m/v), and sample solution pH (3-8). The optimized method demonstrates linearity in the range of 2-500 μg L-1, with limits of detection (LODs) ranging from 0.6-1.5 μg L-1 and limits of quantification (LOQs) from 2.0-5.0 μg L-1. Recovery rates of 81.2-96.0% are achieved, with intra-day relative standard deviations (RSDs) of 1.4-2.8% and inter-day relative standard deviations of 2.0-3.9%, indicating high accuracy and repeatability. The successful application of detecting residues in commercial tea samples underscores the strong potential of the technique to determine benzoylurea analyte levels.","PeriodicalId":17257,"journal":{"name":"Journal of the Brazilian Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147918067","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

Silver Electrodeposition in Amide-Based Low-Temperature Molten Salt and Its Surface-Enhanced Raman Scattering Effect 银在酰胺基低温熔盐中的电沉积及其表面增强拉曼散射效应

4区化学

Journal of the Brazilian Chemical Society Pub Date : 2024-07-23 DOI: 10.21577/0103-5053.20240133

Cheng Liu, Chao Jie, Cao Dao, Yü Liu, Feng Li, Shu Gao

{"title":"Silver Electrodeposition in Amide-Based Low-Temperature Molten Salt and Its Surface-Enhanced Raman Scattering Effect","authors":"Cheng Liu, Chao Jie, Cao Dao, Yü Liu, Feng Li, Shu Gao","doi":"10.21577/0103-5053.20240133","DOIUrl":"https://doi.org/10.21577/0103-5053.20240133","url":null,"abstract":"Silver film is commonly used to examine the structure and composition of molecules due to its surface-enhanced Raman scattering (SERS) effect. A simple method for preparing SERS silver films is proposed in this paper by electrodeposition in an amide-based liquid mixture (urea-acetamide-LiBr). The electrochemical behavior of silver in urea-acetamide-LiBr mixture was studied by cyclic voltammetry (CV) and chronoamperometry. It was found that the nucleation mechanism of silver shifts to instantaneous nucleation under diffusion control with increasing overpotential and temperature. The energy dispersive spectroscopy (EDS) and X-ray diffraction (XRD) investigations confirmed that the obtained deposits are pure silver. Scanning electron microscopy (SEM) analysis showed that the morphology of the silver deposits depends on the deposition potential and temperature. Rhodamine 6G was used as probe molecules for SERS experiments, showing that these new active substrates have high sensitivity to SERS response with high enhancement factors, of approximately 107 , and enable Raman scattering even for diluted solutions.","PeriodicalId":17257,"journal":{"name":"Journal of the Brazilian Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147920285","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: 1