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Effective Components and Molecular Mechanism of Biejiaruangan Capsule Against Liver Fibrosis: High-resolution Mass Spectrometry, Network Pharmacological Analysis and Experimental Verification. 别离胶囊抗肝纤维化的有效成分及分子机理:高分辨质谱分析、网络药理分析及实验验证
IF 1.6 4区 医学 Q4 BIOCHEMICAL RESEARCH METHODS Pub Date : 2024-10-14 DOI: 10.2174/0113862073338867240930031800
Kefeng Cao, Hui Jiang, Lili Zhang, Chang Fan, Zhigang Feng, Biao Li, Laicheng Song, Qun Zhang

Background: Biejiaruangan capsule (BJRGC) is a commonly used traditional Chinese medicine preparation for treating oftreating liver fibrosis (LF), but its specific molecular mechanism is unclear. This study used mass spectrometry, network pharmacology and experimental verification to explore the mechanism of BJRGC against LF.

Methods: Ultrahigh-performance liquid chromatography-quadrupole-exactive-orbitrap-mass spectrometry (UHPLC-Q-Exactive-Orbitrap-MS) and network pharmacology were employed to identify and screen the potential components, targets, and signaling pathways of BJRGC against LF. The interaction between the active ingredients and targets was validated using molecular docking. Finally, 5-ethynyl-2'-deoxyuridine (EDU) staining, western blotting (WB), and flow cytometry (FCM) were utilized to further verify the mechanism of BJRGC against LF.

Results: A total of 9 prototype components of BJRGC were identified in serum, most derived from iridoid glycosides and triterpenes in Gardenia jasminoides Ellis and Artemisia scoparia Waldst.et Kit. Network pharmacology predicts that medicine prototype components in serum mostly influence targets such as CDK2, CDK6, and PIK3CG, with the key route being the PI3K/AKT signaling pathway. Molecular docking showed that the major components have good binding properties with key target proteins. The experimental results showed that BJRGC could inhibit the proliferation of HSCs, induce cell cycle arrest and reduce the protein expression of CDK2, CDK6 and PIK3CG.

Conclusions: BJRGC can inhibit the proliferation of HSCs by targeting the protein expression of CDK2, CDK6, and PIK3CG in the PI3K/AKT signaling pathway through its prototype components, such as hyperoside, tumulosic acid, and hederagenin, thereby alleviating LF disease.

背景:解热镇痛胶囊(BJRGC)是治疗肝纤维化(LF)的常用中药制剂,但其具体的分子机制尚不清楚。本研究采用质谱分析、网络药理学和实验验证等方法,探讨白果甘草胶囊抗肝纤维化的机制:方法:采用超高效液相色谱-四极杆-非活性-轨道阱质谱(UHPLC-Q-Exactive-Orbitrap-MS)和网络药理学方法鉴定和筛选BJRGC抗LF的潜在成分、靶点和信号通路。通过分子对接验证了活性成分与靶点之间的相互作用。最后,利用 5-乙炔基-2'-脱氧尿苷(EDU)染色、免疫印迹(WB)和流式细胞术(FCM)进一步验证了 BJRGC 抗 LF 的机制:结果:在血清中总共鉴定出 9 种 BJRGC 的原型成分,其中大部分来自于栀子苷(Gardenia jasminoides Ellis)和茵陈蒿(Artemisia scoparia Waldst.et Kit.)中的鸢尾苷和三萜类化合物。网络药理学预测,血清中的药物原型成分大多会影响 CDK2、CDK6 和 PIK3CG 等靶点,其中关键途径是 PI3K/AKT 信号通路。分子对接表明,主要成分与关键靶蛋白具有良好的结合特性。实验结果表明,BJRGC能抑制造血干细胞的增殖,诱导细胞周期停滞,降低CDK2、CDK6和PIK3CG的蛋白表达:结论:BJRGC可通过其原型成分(如金丝桃苷、瘤苷酸和红豆杉苷)靶向抑制PI3K/AKT信号通路中CDK2、CDK6和PIK3CG的蛋白表达,从而抑制造血干细胞的增殖,从而缓解LF疾病。
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引用次数: 0
KLF15 Transcription Activated Tachykinin Precursor 1 to Induce Perineural Invasion in Head and Neck Squamous Cell Carcinoma. KLF15 转录激活速激肽前体 1 诱导头颈部鳞状细胞癌的神经周围侵袭
IF 1.6 4区 医学 Q4 BIOCHEMICAL RESEARCH METHODS Pub Date : 2024-10-14 DOI: 10.2174/0113862073331908241002044719
Yupeng Shen, Yong Shi, Xin Liu, Ming Zhang, Liang Zhou, Chengzhi Xu

Objective: In this study, we aimed to identify novel biomarkers related to Peripheral Neural Invasion (PNI) in head and neck squamous cell carcinoma (HNSCC).

Methods: The PNI-related differentially expressed mRNAs (DE-mRNAs) in HNSCC were identified to construct a PNI-related risk score model. The expression level and ROC curve for Tachykinin Precursor 1 (TAC1) were calculated. Additionally, two kinds of in vitro models of PNI were established for investigation, including the Matrigel-PNI model and the Transwell-PNI model. Furthermore, the transcription factor of the TAC1 was predicted and verified by qRTPCR.

Results: A total of 139 DE-mRNAs were identified in PNI positive and negative groups of HNSCC patients. The risk-score marker model incorporating 20 PNI-related DE-mRNAs was established. The TAC1 was identified as a potential highly expressed PNI marker, which exhibited good performance in predicting PNI events. Patients with higher TAC1 expressions demonstrated significantly shorter survival rates compared to those with lower TAC1 expressions in HNSCC. Besides, the knockdown of TAC1 significantly repressed neural invasion in HNSCC cells in vitro, according to the Matrigel-PNI model and Transwell-PNI model. Furthermore, KLF15 was predicted and verified as a transcription activator of TAC1 in HNSCC.

Conclusion: This study highlights that the activation of KLF15 transcription of TAC1 promotes PNI in HNSCC cells, which provides guidance regarding the molecular diagnosis of PNI in HNSCC cells.

研究目的本研究旨在确定头颈部鳞状细胞癌(HNSCC)中与外周神经侵犯(PNI)相关的新型生物标记物:方法:通过鉴定 HNSCC 中与 PNI 相关的差异表达 mRNA(DE-mRNA),构建 PNI 相关风险评分模型。计算了Tachykinin Precursor 1(TAC1)的表达水平和ROC曲线。此外,还建立了两种 PNI 体外模型进行研究,包括 Matrigel-PNI 模型和 Transwell-PNI 模型。此外,还通过 qRTPCR 预测并验证了 TAC1 的转录因子:结果:在 PNI 阳性组和阴性组 HNSCC 患者中共鉴定出 139 个 DE-mRNAs 。建立了包含 20 个与 PNI 相关的 DE-mRNA 的风险分数标记模型。TAC1被鉴定为潜在的高表达PNI标志物,在预测PNI事件方面表现良好。与 TAC1 表达量较低的 HNSCC 患者相比,TAC1 表达量较高的患者生存率明显较低。此外,根据 Matrigel-PNI 模型和 Transwell-PNI 模型,体外敲除 TAC1 能明显抑制 HNSCC 细胞的神经侵袭。此外,还预测并验证了KLF15是HNSCC中TAC1的转录激活因子:本研究强调了 KLF15 对 TAC1 转录的激活促进了 HNSCC 细胞中的 PNI,这为 HNSCC 细胞中 PNI 的分子诊断提供了指导。
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引用次数: 0
Discovering the Untouched Perspective of Endangered North American Herb Actaea racemosa. 发现濒临灭绝的北美草本植物 Actaea racemosa 的未开发前景。
IF 1.6 4区 医学 Q4 BIOCHEMICAL RESEARCH METHODS Pub Date : 2024-10-11 DOI: 10.2174/0113862073309185240923053809
Genevive Kharumnuid, Rashmi Saxena Pal, Yogendra Pal, Motamarri Naga Lalitha Chaitanya, Preeti Srivastava

Actaea racemosa (AR), sometimes also known as black cohosh, is a perennial herb that grows in the Ranunculaceae family that effloresces in the middle of summer. This herb is currently present throughout south and west North America despite being endangered in the eastern section of the continent. Certain information about the photochemistry and biological potential of this herb is available. In accordance with the scant available ethno-medical reports, this herb possesses antioxidant, antidiabetic, anti-inflammatory, antiosteoporosis, and anticancer properties. As per the available literature, caffeic acid, isoferulic acid, actein, 23-epi-26 deoxycatein, cimicifugoside, and ferukinolic acid are the key components found in different parts of AR. To date, no thorough research or systematic review has been done to highlight the traditional, biological, and phytochemical benefits of this herb. Consequently, further research is needed to gain a deeper understanding of this therapeutic herb, particularly about its separation and pharmacological screening of its insulating portion for a range of biological functions. The goal of this review was to compile the most recent data on the phytochemical presence of AR. in relation to its ethnomedical applications, methods of extraction, pharmacological applications, and future potential.

Actaea racemosa(AR)有时也被称为黑升麻,是一种生长在毛茛科的多年生草本植物,在盛夏开花。这种草本植物目前遍布北美南部和西部,尽管在北美大陆东部已濒临灭绝。关于这种草本植物的光化学和生物潜力,目前已有一定的资料。根据现有的少量民族医学报告,这种草药具有抗氧化、抗糖尿病、抗炎、抗骨质疏松症和抗癌特性。根据现有文献,咖啡酸、异阿魏酸、猕猴桃苷、23-epi-26 deoxycatein、升麻苷和阿魏酸是 AR 不同部位的主要成分。迄今为止,还没有深入研究或系统综述来强调这种草药的传统、生物和植物化学功效。因此,需要进行进一步的研究,以加深对这种治疗性草药的了解,特别是对其绝缘部分的分离和药理筛选,以了解其一系列生物功能。本综述旨在汇编 AR.植物化学成分的最新数据,这些数据与 AR.的民族医药应用、提取方法、药理应用和未来潜力有关。
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引用次数: 0
Astaxanthin Alleviates Chronic Prostatitis via the ERK1/2 Signaling Pathway: Evidence from Network Pharmacology and Experimental Validation. 虾青素通过 ERK1/2 信号通路缓解慢性前列腺炎:来自网络药理学和实验验证的证据。
IF 1.6 4区 医学 Q4 BIOCHEMICAL RESEARCH METHODS Pub Date : 2024-10-09 DOI: 10.2174/0113862073331381240923080152
Yifu Liu, Liang Huang, Zhicheng Zhang, Qiqi Zhu, Ping Xi, Ting Sun, Binbin Gong

Background: Astaxanthin (AST) has been widely recognized for its therapeutic potential in chronic inflammatory ailments. This study investigates the therapeutic efficacy and underlying mechanisms of AST in the management of chronic prostatitis (CP).

Methods: Male Sprague-Dawley (SD) rats were randomly divided into control, complete Freund's adjuvant (CFA), and CFA + AST groups. CFA was used to induce the CP model, and saline was used for the control group. Inflammation of the prostate was detected 28 days after oral administration of AST. qRT-PCR and ELISA were used to detect pro-inflammatory factors in RWPE-1 and WPMY-1 cells. Potential targets of AST for CP were explored by network pharmacology, and related proteins were detected by Western blotting.

Results: Oral administration of AST alleviated the increase in prostate stroma and reduced inflammatory cell infiltration in CP rats. The IC50 of AST-treated RWPE-1 and WPMY-1 cells for 48 h were 171 and 212.1 μM, respectively. AST pretreatment reduced IL-6 and IL-8 expression in these cells. PPI network, GO, and KEGG enrichment analyses suggested that the antiinflammatory effect of AST was associated with the ERK1/2 pathway. Western blotting showed that AST inhibited ERK1/2 phosphorylation. In addition, AST and ERK1/2 pathway inhibitors (U0126) synergistically inhibited LPS-induced inflammation in prostate cells.

Conclusion: Our study identified the potential of AST in the treatment of CP. However, subsequent randomized controlled trials are needed to validate its clinical efficacy.

背景:虾青素(AST)在慢性炎症疾病中的治疗潜力已得到广泛认可。本研究探讨了虾青素在慢性前列腺炎(CP)治疗中的疗效及其内在机制:雄性 Sprague-Dawley (SD) 大鼠被随机分为对照组、完全弗氏佐剂 (CFA) 组和 CFA + AST 组。CFA用于诱导CP模型,生理盐水用于对照组。口服 AST 28 天后检测前列腺炎症,并使用 qRT-PCR 和 ELISA 检测 RWPE-1 和 WPMY-1 细胞中的促炎因子。通过网络药理学探索了 AST 促进 CP 的潜在靶点,并通过 Western 印迹检测了相关蛋白:结果:口服 AST 缓解了 CP 大鼠前列腺基质的增加,减少了炎症细胞的浸润。AST 处理 RWPE-1 和 WPMY-1 细胞 48 小时的 IC50 分别为 171 和 212.1 μM。AST预处理可减少这些细胞中IL-6和IL-8的表达。PPI网络、GO和KEGG富集分析表明,AST的抗炎作用与ERK1/2通路有关。Western 印迹显示,AST 可抑制 ERK1/2 磷酸化。此外,AST和ERK1/2通路抑制剂(U0126)能协同抑制LPS诱导的前列腺细胞炎症:我们的研究发现了 AST 治疗 CP 的潜力。结论:我们的研究发现了 AST 治疗 CP 的潜力,但还需要后续的随机对照试验来验证其临床疗效。
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引用次数: 0
Yunpi Rougan Prescription in Treating Constipation-Predominant IBS: Clinical Observation and Gut Microbiota Effects. 治疗以便秘为主的肠易激综合征的云蒌芦根方:临床观察和肠道微生物群的影响。
IF 1.6 4区 医学 Q4 BIOCHEMICAL RESEARCH METHODS Pub Date : 2024-10-09 DOI: 10.2174/0113862073302157240920115002
Yongshuang Wang, Xiangxiang Xu, Shuhao Yang, Chao Gu, Zhentao An, Xuefei Ding, Yaozhou Tian, Chengyu Pan, Hui Li

Background: Constipation-predominant irritable bowel syndrome (IBS-C) is a chronic functional intestinal disease that can significantly reduce patients' quality of life.

Objective: This study aims to evaluate the clinical effect and mechanism of YunPi RouGan (YPRG) prescription on IBS-C patients with liver-depression and spleen-deficiency syndrome.

Methods: 42 IBS-C patients receiving treatment at Jiangsu Provincial Hospital of Integrated Traditional Chinese and Western Medicine from May 2022 to March 2023 were recruited and randomly assigned to either the treatment or control group, with 21 patients in each group. The patients received either a YPRG prescription or a linalotide capsule for 4 weeks. A series of scales were utilized to evaluate the clinical symptoms, psychological aspects, and quality of life in IBS patients. Meanwhile, fresh fecal samples were collected to analyze the changes in gut microbiota by 16SrDNA sequencing.

Results: In terms of clinical treatment, both YPRG prescription and the first-line drug linaclotide have similar effects for IBS-C. However, YPRG prescription has demonstrated significant improvements in several symptoms, such as abdominal distension and belching. Furthermore, it has been shown to upregulate the diversity of gut microbiota and induce changes in the types of dominant microbiota in IBS-C patients. At the phylum level, Firmicutes and Bacteroides increased, while Proteobacteria, actinobacteria, and desulphurobacteria decreased. At the genus level, Bacteroides, Spirillum, Clostridium praxis, Roxella, Para-salmonella, Haemophilus, koala bacillus, Micrococcus rare, Spirillum, and Streptococcus increased significantly.

Conclusion: The effect of YPRG prescription on improving the clinical symptoms of IBS-C may be attributed to its potential to regulate gut microbiota.

背景:以便秘为主的肠易激综合征(IBS-C)是一种慢性功能性肠病,会大大降低患者的生活质量:便秘为主的肠易激综合征(IBS-C)是一种慢性功能性肠道疾病,可显著降低患者的生活质量:方法:招募2022年5月至2023年3月在江苏省中西医结合医院接受治疗的42例IBS-C患者,随机分为治疗组和对照组,每组21例。患者接受为期4周的YPRG处方或利那洛肽胶囊治疗。采用一系列量表来评估肠易激综合征患者的临床症状、心理方面和生活质量。同时,收集新鲜粪便样本,通过 16SrDNA 测序分析肠道微生物群的变化:结果:在临床治疗方面,YPRG处方和一线药物利那洛肽对IBS-C的疗效相似。但是,YPRG 处方药对腹胀和嗳气等症状有明显改善。此外,研究还表明,YPRG 能上调肠道微生物群的多样性,并诱导 IBS-C 患者的优势微生物群类型发生变化。在门一级,固醇菌和乳杆菌增加,而变形菌、放线菌和脱硫杆菌减少。在属一级,乳杆菌、螺旋体、梭状芽孢杆菌、罗克氏菌、副沙门氏菌、嗜血杆菌、考拉杆菌、稀有微球菌、螺旋体和链球菌显著增加:结论:YPRG 处方对改善 IBS-C 临床症状的效果可能归功于其调节肠道微生物群的潜力。
{"title":"Yunpi Rougan Prescription in Treating Constipation-Predominant IBS: Clinical Observation and Gut Microbiota Effects.","authors":"Yongshuang Wang, Xiangxiang Xu, Shuhao Yang, Chao Gu, Zhentao An, Xuefei Ding, Yaozhou Tian, Chengyu Pan, Hui Li","doi":"10.2174/0113862073302157240920115002","DOIUrl":"https://doi.org/10.2174/0113862073302157240920115002","url":null,"abstract":"<p><strong>Background: </strong>Constipation-predominant irritable bowel syndrome (IBS-C) is a chronic functional intestinal disease that can significantly reduce patients' quality of life.</p><p><strong>Objective: </strong>This study aims to evaluate the clinical effect and mechanism of YunPi RouGan (YPRG) prescription on IBS-C patients with liver-depression and spleen-deficiency syndrome.</p><p><strong>Methods: </strong>42 IBS-C patients receiving treatment at Jiangsu Provincial Hospital of Integrated Traditional Chinese and Western Medicine from May 2022 to March 2023 were recruited and randomly assigned to either the treatment or control group, with 21 patients in each group. The patients received either a YPRG prescription or a linalotide capsule for 4 weeks. A series of scales were utilized to evaluate the clinical symptoms, psychological aspects, and quality of life in IBS patients. Meanwhile, fresh fecal samples were collected to analyze the changes in gut microbiota by 16SrDNA sequencing.</p><p><strong>Results: </strong>In terms of clinical treatment, both YPRG prescription and the first-line drug linaclotide have similar effects for IBS-C. However, YPRG prescription has demonstrated significant improvements in several symptoms, such as abdominal distension and belching. Furthermore, it has been shown to upregulate the diversity of gut microbiota and induce changes in the types of dominant microbiota in IBS-C patients. At the phylum level, Firmicutes and Bacteroides increased, while Proteobacteria, actinobacteria, and desulphurobacteria decreased. At the genus level, Bacteroides, Spirillum, Clostridium praxis, Roxella, Para-salmonella, Haemophilus, koala bacillus, Micrococcus rare, Spirillum, and Streptococcus increased significantly.</p><p><strong>Conclusion: </strong>The effect of YPRG prescription on improving the clinical symptoms of IBS-C may be attributed to its potential to regulate gut microbiota.</p>","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142459784","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Anthelmintic Activity of Carica papaya Leaf Extracts: Insights from In Vitro and In Silico Investigations. 木瓜叶提取物的驱虫活性:体外和硅学研究的启示。
IF 1.6 4区 医学 Q4 BIOCHEMICAL RESEARCH METHODS Pub Date : 2024-10-09 DOI: 10.2174/0113862073341577240925100048
Nawal S Alhaiqi, Sherine M Afifi, Jazem A Mahyoub, Rewaida A Abdel-Gaber, Denis Delic, Mohamed A Dkhil

Introduction: Helminthiasis remains a major global health concern. Exploring natural alternatives due to drug resistance and synthetic drug side effects has become increasingly urgent.

Method: This study investigates the anthelmintic potential of Carica papaya leaf extracts (CPLE) against Allolobophora caliginosa, along with elucidating the underlying structural alterations and molecular interactions. Carica papaya underwent methanolic extraction. Gas chromatography- mass spectrometry analysis revealed 11 active phytochemical compounds within CPLE. The anthelmintic activity was evaluated against A. caliginosa, with CPLE demonstrating efficacy comparable to albendazole. Light microscopy and scanning electron microscopy depicted structural modifications in worms exposed to CPLE, characterized by reduced size, uniform shrinkage, and increased cuticle thickness.

Result: Molecular docking studies with proteins Ascaris lumbricoides β-tubulin and Trichuris trichiura β-tubulin revealed potential binding interactions of CPLE compounds, notably Hexadecanoic acid, 2-hydroxy-1-(hydroxymethyl) ethyl ester, and Albendazole oxide. Conclusión: These findings suggest the anthelmintic efficacy of CPLE and provide insights into its mode of action at the molecular level.

导言:螺旋体病仍然是全球关注的主要健康问题。由于耐药性和合成药物的副作用,探索天然替代品变得日益紧迫:本研究调查了木瓜叶提取物(CPLE)对花叶病毒(Allolobophora caliginosa)的驱虫潜力,并阐明了其潜在的结构变化和分子相互作用。木瓜经过甲醇提取。气相色谱-质谱分析揭示了 CPLE 中的 11 种活性植物化学物质。评估了 CPLE 对花叶病毒的抗虫活性,其药效与阿苯达唑相当。光学显微镜和扫描电子显微镜显示,暴露于 CPLE 的蠕虫的结构发生了改变,其特征是体积缩小、均匀收缩和角质层厚度增加:与蛋白质 Ascaris lumbricoides β-tubulin 和 Trichuris trichiura β-tubulin 的分子对接研究揭示了 CPLE 化合物的潜在结合相互作用,特别是十六烷酸、2-羟基-1-(羟甲基)乙酯和氧化阿苯达唑。结论:这些研究结果表明了 CPLE 的抗蠕虫药效,并从分子水平上揭示了 CPLE 的作用模式。
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引用次数: 0
Green Synthesis of New Derivatives of Iminothiazole Using Cefixime and Removing Organic Pollutants from Aqueous Environment by Employing Cu@KF/Clinoptilolite NPs. 利用 Cu@KF/Clinoptilolite NPs 以头孢克肟绿色合成新的氨基噻唑衍生物并去除水环境中的有机污染物。
IF 1.6 4区 医学 Q4 BIOCHEMICAL RESEARCH METHODS Pub Date : 2024-10-07 DOI: 10.2174/0113862073298128240918110357
Fariba Zamani-Hargalani, Faezeh Shafaei
<p><strong>Aims and objective: </strong>In this research, multicomponent reactions of cefixime, isothiocyanates, and alkyl bromides were carried out for the synthesis of new iminothiazole derivatives with high yields in water as the solvent at room temperature in the presence of catalytic amounts of Cu@KF/CP NPs as catalysts. Also, the ability of Cu@KF/Clinoptilolite nanoparticles (NPs) to adsorb and remove 4-NP and cefixime from water was investigated. The Cu@KF/Clinoptilolite nanoparticles were synthesized by employing a water extract of Petasites hybridus rhizomes.</p><p><strong>Materials and methods: </strong>For this experiment, all of the components obtained from Fluka and Merck were subjected to further purification. The antibiotic used in this investigation, cefixime, was obtained from a pharmaceutical facility situated in Sari, Mazandaran, Iran. The antibiotic factory is located in Sari City, Iran. All solutions were prepared using distilled water. The shape of Cu@KF/CP nanoparticles was analyzed using images obtained from a Holland Philips XL30 scanning electron microscope. An analysis was performed on the crystalline structure of Cu@KF/CP nanoparticles (NPs), and a room temperature X-ray diffraction (XRD) examination was carried out utilizing a Holland Philips Xpert X-ray powder diffractometer. The X-ray diffraction (XRD) examination was conducted using CuK radiation, which has a wavelength of 0.15406 nm. The analysis covered a 2ε angle range from 20 to 80°. The nanostructures that were produced were chemically analyzed using X-ray energy dispersive spectroscopy (EDS) with an S3700N equipment. The morphology and dimensions of Cu@KF/CP nanoparticles were characterized using a Philips EM208 transmission electron microscope operated at an acceleration voltage of 90 kV.</p><p><strong>Results: </strong>The primary objective of this study was to develop a sustainable approach for producing new iminothiazole derivatives 4. This was achieved using a highly efficient three-component reaction combining cefixime 1, isothiocyanates 2, and alkyl bromides 3. The reaction was carried out in water at ambient temperature, using Cu@KF/CP NPs as a highly effective catalyst, leading to excellent yields. Moreover, the study findings showed that the synthesized compounds demonstrated a significant antioxidant activity compared to conventional antioxidants. The antibacterial efficacy of the synthesized compounds was evaluated against both Gram-positive and Gram-negative bacteria. Furthermore, Cu@KF/CP nanoparticles were utilized to adsorb CFX and 4-NP from water-based solutions.</p><p><strong>Conclusion: </strong>This study showcases the effective synthesis of innovative iminothiazole derivatives through the use of multicomponent reactions, involving the combination of cefixime, isothiocyanates, and alkyl bromides. The reactions were conducted in a water-based solvent. The reactions were carried out at room temperature, utilizing Cu@KF/CP NPs as catalysts. T
目的和目标:本研究以 Cu@KF/CP NPs 为催化剂,以水为溶剂,在室温下进行了头孢克肟、异硫氰酸盐和烷基溴化物的多组分反应,高产率合成了新的亚氨基噻唑衍生物。此外,还研究了 Cu@KF/Clinoptilolite 纳米粒子(NPs)吸附和去除水中 4-NP 和头孢克肟的能力。Cu@KF/Clinoptilolite 纳米粒子是利用杂交矮牵牛根茎的水提取物合成的:在本实验中,所有从 Fluka 和 Merck 公司获得的成分都经过了进一步纯化。本研究中使用的抗生素头孢克肟是从位于伊朗马赞达兰州萨里的一家制药厂获得的。该抗生素工厂位于伊朗萨里市。所有溶液均使用蒸馏水配制。使用 Holland Philips XL30 扫描电子显微镜获得的图像分析了 Cu@KF/CP 纳米粒子的形状。对 Cu@KF/CP 纳米粒子(NPs)的结晶结构进行了分析,并使用 Holland Philips Xpert X 射线粉末衍射仪进行了室温 X 射线衍射(XRD)检查。X 射线衍射 (XRD) 分析是使用波长为 0.15406 纳米的 CuK 辐射进行的。分析的 2ε 角范围为 20 至 80°。利用 S3700N 设备的 X 射线能量色散光谱(EDS)对制备的纳米结构进行了化学分析。使用加速电压为 90 kV 的飞利浦 EM208 透射电子显微镜对 Cu@KF/CP 纳米粒子的形态和尺寸进行了表征:本研究的主要目的是开发一种生产新型亚氨基噻唑衍生物 4 的可持续方法。这一目标是通过结合头孢克肟 1、异硫氰酸盐 2 和烷基溴化物 3 的高效三组分反应实现的。反应在常温水中进行,使用 Cu@KF/CP NPs 作为高效催化剂,从而获得了极佳的产率。此外,研究结果表明,与传统抗氧化剂相比,合成的化合物具有显著的抗氧化活性。研究还评估了合成化合物对革兰氏阳性菌和革兰氏阴性菌的抗菌效果。此外,还利用 Cu@KF/CP 纳米颗粒吸附了水基溶液中的 CFX 和 4-NP:本研究展示了通过使用多组分反应有效合成创新型亚氨基噻唑衍生物的方法,其中涉及头孢克肟、异硫氰酸盐和烷基溴化物的组合。反应在水基溶剂中进行。反应在室温下进行,使用 Cu@KF/CP NPs 作为催化剂。利用 X 射线衍射 (XRD)、场发射扫描电子显微镜 (FESEM)、能量色散 X 射线光谱 (EDX) 和透射电子显微镜 (TEM) 等研究技术合成并评估了新开发的异相纳米催化剂 Cu@KF/CP 纳米粒子。Cu@KF/CP 纳米粒子用于吸附水基溶液中的 CFX 和 4-NP。纳米颗粒的制造方法简单易行。经测量,Cu@KF/CP 纳米粒子的 BET 表面积为 201.8 m2/g。实验平衡数据通过应用 Langmuir、Freundlich、Dubinin-Radushkevich 和 Redlich-Peterson 等温线模型进行了评估。此外,我们还考察了 Cu@KF/CP 纳米粒子(NPs)在还原水中各种颜色时的催化效率。
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引用次数: 0
Study on the Antidepressant Effect of Zhizichi Decoction by Regulating Metabolism and Intestinal Flora. 通过调节代谢和肠道菌群研究枳实煎剂的抗抑郁作用
IF 1.6 4区 医学 Q4 BIOCHEMICAL RESEARCH METHODS Pub Date : 2024-10-03 DOI: 10.2174/0113862073312654240918072945
WanRu Dong, ShuFa Hu, JiaMin Yu, Ying Liu, ShuTing Zeng, Xiaodong Duan, YongAn Deng, Yi Wang, Jian Yin, Beiyu Xing, Zunpeng Shu

Background: The incidence of depression is increasing year by year, and Zhizichi Decoction(ZZCD)has shown significant efficiency in the clinical treatment of mild depression, but its mechanism of action is still unclear. In this research, network pharmacology and metagenomics combined and metabolomics were used as research methods to explain the scientific connotation of the antidepressant effect of ZZCD from the aspects of the overall effect of organisms and microbial structure and function.

Methods: The rat model of depression was established by chronic unpredictable mild stress (CUMS), and the improvement of depressive symptoms was evaluated by behavioral and histopathological methods. Network pharmacology predicted possible targets and important pathways of ZZCD. Metabolomics revealed its possible related biological pathways. Metagenomics showed the disturbance of ZZCD on intestinal microbial diversity structure and associated biological functions in depressed rats.

Results: ZZCD can improve the behavioral performance of CUMS rats, and can significantly regulate the content of 5-HT, NE and other neurotransmitters in serum and brain tissue, and improve the damaged state of neurons in the hippocampus. Network pharmacology predicts that it mainly acts on biological processes such as inflammatory response and oxidative stress response. Metabolomics found that it affected metabolic pathways such as amino acid metabolism and lipid metabolism. The results of metagenomics showed that it significantly regulated the abundance of Firmicutes and Bacteroidetes. The above results predicted that it may affect signaling pathways such as the nervous system, inflammatory diseases and cell processing.

Conclusion: ZZCD may play an antidepressant role by regulating intestinal probiotics, energy metabolism, and inflammation reduction. This provides a scientific basis for the clinical application of ZZCD in traditional Chinese medicine and also makes it an optional alternative for the treatment of depression.

研究背景抑郁症的发病率逐年上升,知一解毒片(ZZCD)在临床治疗轻度抑郁症方面疗效显著,但其作用机制尚不清楚。本研究以网络药理学和元基因组学相结合、代谢组学为研究手段,从生物体整体效应和微生物结构与功能两方面阐释浙一解郁片抗抑郁作用的科学内涵:方法:采用慢性不可预知的轻度应激(CUMS)建立大鼠抑郁模型,通过行为学和组织病理学方法评价抑郁症状的改善情况。网络药理学预测了ZZCD的可能靶点和重要通路。代谢组学揭示了其可能的相关生物通路。元基因组学显示了ZZCD对抑郁大鼠肠道微生物多样性结构和相关生物功能的干扰:结果:ZZCD能改善CUMS大鼠的行为表现,并能显著调节血清和脑组织中5-HT、NE等神经递质的含量,改善海马神经元的受损状态。网络药理学预测,它主要作用于炎症反应和氧化应激反应等生物过程。代谢组学发现,它影响氨基酸代谢和脂质代谢等代谢途径。元基因组学的结果表明,它能显著调节坚固菌和类杆菌的丰度。上述结果预测,它可能会影响神经系统、炎症疾病和细胞处理等信号通路:ZZCD可能通过调节肠道益生菌、能量代谢和减少炎症发挥抗抑郁作用。这为 ZZCD 在中药中的临床应用提供了科学依据,也使其成为治疗抑郁症的一种可选方案。
{"title":"Study on the Antidepressant Effect of Zhizichi Decoction by Regulating Metabolism and Intestinal Flora.","authors":"WanRu Dong, ShuFa Hu, JiaMin Yu, Ying Liu, ShuTing Zeng, Xiaodong Duan, YongAn Deng, Yi Wang, Jian Yin, Beiyu Xing, Zunpeng Shu","doi":"10.2174/0113862073312654240918072945","DOIUrl":"https://doi.org/10.2174/0113862073312654240918072945","url":null,"abstract":"<p><strong>Background: </strong>The incidence of depression is increasing year by year, and Zhizichi Decoction(ZZCD)has shown significant efficiency in the clinical treatment of mild depression, but its mechanism of action is still unclear. In this research, network pharmacology and metagenomics combined and metabolomics were used as research methods to explain the scientific connotation of the antidepressant effect of ZZCD from the aspects of the overall effect of organisms and microbial structure and function.</p><p><strong>Methods: </strong>The rat model of depression was established by chronic unpredictable mild stress (CUMS), and the improvement of depressive symptoms was evaluated by behavioral and histopathological methods. Network pharmacology predicted possible targets and important pathways of ZZCD. Metabolomics revealed its possible related biological pathways. Metagenomics showed the disturbance of ZZCD on intestinal microbial diversity structure and associated biological functions in depressed rats.</p><p><strong>Results: </strong>ZZCD can improve the behavioral performance of CUMS rats, and can significantly regulate the content of 5-HT, NE and other neurotransmitters in serum and brain tissue, and improve the damaged state of neurons in the hippocampus. Network pharmacology predicts that it mainly acts on biological processes such as inflammatory response and oxidative stress response. Metabolomics found that it affected metabolic pathways such as amino acid metabolism and lipid metabolism. The results of metagenomics showed that it significantly regulated the abundance of Firmicutes and Bacteroidetes. The above results predicted that it may affect signaling pathways such as the nervous system, inflammatory diseases and cell processing.</p><p><strong>Conclusion: </strong>ZZCD may play an antidepressant role by regulating intestinal probiotics, energy metabolism, and inflammation reduction. This provides a scientific basis for the clinical application of ZZCD in traditional Chinese medicine and also makes it an optional alternative for the treatment of depression.</p>","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142371179","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Identification of Disulfidptosis-Related LncRNA Subtypes, Establishment of a Prognostic Signature, and Characterization of Immune Infiltration in Ovarian Cancer. 鉴定与二硫化硫相关的 LncRNA 亚型、建立预后特征以及描述卵巢癌的免疫渗透。
IF 1.6 4区 医学 Q4 BIOCHEMICAL RESEARCH METHODS Pub Date : 2024-10-03 DOI: 10.2174/0113862073326170240923061119
Jie Lin, Linying Liu, Xintong Cai, Anyang Li, Yixin Fu, Huaqing Huang, Yang Sun

Background: Ovarian Cancer (OC) is a lethal malignant tumor with a poor prognosis. Disulfidptosis is a newly identified form of cell death caused by disulfide stress. Targeting disulfidptosis is a new metabolic therapeutic strategy in cancer treatment. We aimed to establish a disulfidptosis- related lncRNA signature for prognosis prediction and explore its treatment values in OC patients.

Method: Data from the TCGA and GTEx databases and a disulfidptosis gene set were used to establish a disulfidptosis-related lncRNA signature for prognosis prediction in OC patients. Then, we internally and externally (PCR) validated our model. We also built a nomogram to improve our model's predictive power. Afterward, GSEA was employed to explore our model's potential functions. The ESTIMATE, CIBERSORT, TIMER, and ssGSEA were applied to estimate the immune landscape. Finally, the drug sensitivity of certain drugs for OC patients was analyzed.

Results: We built a prognosis model based on seven drlncRNAs, including AL157871.2, HCP5, AC027348.1, AL109615.3, AL928654.1, LINC02585, and AC011445.1. Our model performed well by internal validation. PCR data also confirmed the same trend in the lncRNA levels. Furthermore, the nomogram-integrated age, grade, stage, and risk score could accurately predict the survival outcomes of OC patients. Subsequently, GSEA unveiled that our model genes enriched the Hedgehog signaling pathway, a key regulator in OC tumorigenesis. Our predictive signature was associated with immune checkpoints, such as PD-1(P < 0.01), PD-L1(P < 0.001), and CTLA4 (P < 0.01), which might help screen out OC patients who are sensitive to immunotherapy. Small molecule drugs, such as AZD-2281, GDC-0449, imatinib, and nilotinib, might benefit OC patients with different risk scores.

Conclusion: Our disulfidptosis-related lncRNA signature comprised of AL157871.2, HCP5, AC027348.1, AL109615.3, AL928654.1, LINC02585, and AC011445.1 could serve as a prognostic biomarker and guidance to therapy response for OC patients.

背景:卵巢癌(OC)是一种致命的恶性肿瘤,预后极差。二硫化硫是一种新发现的由二硫化物应激引起的细胞死亡形式。以二硫化硫为靶点是治疗癌症的一种新的代谢治疗策略。我们旨在建立一个与二硫化硫相关的lncRNA特征来预测预后,并探索其在OC患者中的治疗价值:方法:我们利用TCGA和GTEx数据库的数据以及二硫化基因集建立了用于预测OC患者预后的二硫化相关lncRNA特征。然后,我们对模型进行了内部和外部(PCR)验证。我们还建立了一个提名图,以提高模型的预测能力。之后,我们采用了 GSEA 来探索模型的潜在功能。ESTIMATE、CIBERSORT、TIMER 和 ssGSEA 被用来估计免疫景观。最后,分析了OC患者对某些药物的敏感性:我们建立了一个基于7个drlncRNA的预后模型,包括AL157871.2、HCP5、AC027348.1、AL109615.3、AL928654.1、LINC02585和AC011445.1。通过内部验证,我们的模型表现良好。PCR 数据也证实了 lncRNA 水平的相同趋势。此外,整合了年龄、分级、分期和风险评分的提名图可以准确预测 OC 患者的生存结果。随后,GSEA揭示了我们的模型基因富含刺猬信号通路,这是OC肿瘤发生过程中的一个关键调节因子。我们的预测特征与免疫检查点相关,如PD-1(P < 0.01)、PD-L1(P < 0.001)和CTLA4(P < 0.01),这可能有助于筛选出对免疫疗法敏感的OC患者。AZD-2281、GDC-0449、伊马替尼和尼洛替尼等小分子药物可能会使不同风险评分的OC患者受益:由AL157871.2、HCP5、AC027348.1、AL109615.3、AL928654.1、LINC02585和AC011445.1组成的二硫化相关lncRNA特征可作为OC患者的预后生物标志物和治疗反应指南。
{"title":"Identification of Disulfidptosis-Related LncRNA Subtypes, Establishment of a Prognostic Signature, and Characterization of Immune Infiltration in Ovarian Cancer.","authors":"Jie Lin, Linying Liu, Xintong Cai, Anyang Li, Yixin Fu, Huaqing Huang, Yang Sun","doi":"10.2174/0113862073326170240923061119","DOIUrl":"https://doi.org/10.2174/0113862073326170240923061119","url":null,"abstract":"<p><strong>Background: </strong>Ovarian Cancer (OC) is a lethal malignant tumor with a poor prognosis. Disulfidptosis is a newly identified form of cell death caused by disulfide stress. Targeting disulfidptosis is a new metabolic therapeutic strategy in cancer treatment. We aimed to establish a disulfidptosis- related lncRNA signature for prognosis prediction and explore its treatment values in OC patients.</p><p><strong>Method: </strong>Data from the TCGA and GTEx databases and a disulfidptosis gene set were used to establish a disulfidptosis-related lncRNA signature for prognosis prediction in OC patients. Then, we internally and externally (PCR) validated our model. We also built a nomogram to improve our model's predictive power. Afterward, GSEA was employed to explore our model's potential functions. The ESTIMATE, CIBERSORT, TIMER, and ssGSEA were applied to estimate the immune landscape. Finally, the drug sensitivity of certain drugs for OC patients was analyzed.</p><p><strong>Results: </strong>We built a prognosis model based on seven drlncRNAs, including AL157871.2, HCP5, AC027348.1, AL109615.3, AL928654.1, LINC02585, and AC011445.1. Our model performed well by internal validation. PCR data also confirmed the same trend in the lncRNA levels. Furthermore, the nomogram-integrated age, grade, stage, and risk score could accurately predict the survival outcomes of OC patients. Subsequently, GSEA unveiled that our model genes enriched the Hedgehog signaling pathway, a key regulator in OC tumorigenesis. Our predictive signature was associated with immune checkpoints, such as PD-1(P < 0.01), PD-L1(P < 0.001), and CTLA4 (P < 0.01), which might help screen out OC patients who are sensitive to immunotherapy. Small molecule drugs, such as AZD-2281, GDC-0449, imatinib, and nilotinib, might benefit OC patients with different risk scores.</p><p><strong>Conclusion: </strong>Our disulfidptosis-related lncRNA signature comprised of AL157871.2, HCP5, AC027348.1, AL109615.3, AL928654.1, LINC02585, and AC011445.1 could serve as a prognostic biomarker and guidance to therapy response for OC patients.</p>","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142371178","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Topological Characterization of Coronoid Structures via Valency Based Topological Indices. 通过基于值的拓扑指标确定冠状结构的拓扑特征
IF 1.6 4区 医学 Q4 BIOCHEMICAL RESEARCH METHODS Pub Date : 2024-10-02 DOI: 10.2174/0113862073328860240910103148
Masood Ur Rehman, Muhammad Salman, Javaria Iqbal

Background: The number of atoms producing a bond with an atom a in a molecular structure (graph) is regarded as the valency of a. A number of molecular structures have been topologically characterized via a large number of valency-based topological indices, which correlate certain physio-chemical properties like boiling point, stability, strain energy, and many more chemical compounds.

Objective: Our intention is to perform the topological characterization of primitive coronoid structures initially on the base of seven different valency-based topological indices. Fundamentally, our purpose is to provide the universal formula by using the topological characterization of any primitive coronoid structures with any valency-based topological index.

Method: The technique of atom-bonds partitions according to the valency of atoms besides counting principals are used to find the results.

Results: Exact values of valency-based topological index, namely the Randic index, sum connectivity index, harmonic index, atom bond connectivity index, geometric arithmetic index, forgotten index, and symmetric division index are calculated coronoid structures initially constructed with at most three benzene lyres. All these indices are valency-dependent structural invariants that have been used to elaborate several chemical properties of compounds of the structure.

Conclusion: Moreover, we provide the general formula to compute any valency-based topological index for any type of coronoid structure constructed with any number of benzene lyres.

背景:分子结构(图)中与原子 a 生成键的原子数被视为原子 a 的化合价。通过大量基于化合价的拓扑指数,对许多分子结构进行了拓扑表征,这些指数与某些物理化学性质(如沸点、稳定性、应变能以及更多化合物)相关联:我们的目的是根据七种不同的基于价的拓扑指数,对原始冠状结构进行初步的拓扑表征。从根本上说,我们的目的是利用任何原始冠状结构的拓扑特征和任何基于价的拓扑指数来提供通用公式:方法:除了计数原理之外,我们还使用了根据原子价进行原子键分区的技术来寻找结果:结果:计算了最初由最多三个苯裂片构建的冠状结构的基于价的拓扑指数的精确值,即兰迪克指数、和连接指数、谐波指数、原子键连接指数、几何算术指数、遗忘指数和对称分割指数。所有这些指数都是依赖于价的结构不变式,已被用于阐述该结构化合物的若干化学特性:此外,我们还提供了一个通用公式,用于计算由任意数量苯裂片构建的任何类型冠状结构的任何基于价的拓扑指数。
{"title":"Topological Characterization of Coronoid Structures via Valency Based Topological Indices.","authors":"Masood Ur Rehman, Muhammad Salman, Javaria Iqbal","doi":"10.2174/0113862073328860240910103148","DOIUrl":"https://doi.org/10.2174/0113862073328860240910103148","url":null,"abstract":"<p><strong>Background: </strong>The number of atoms producing a bond with an atom a in a molecular structure (graph) is regarded as the valency of a. A number of molecular structures have been topologically characterized via a large number of valency-based topological indices, which correlate certain physio-chemical properties like boiling point, stability, strain energy, and many more chemical compounds.</p><p><strong>Objective: </strong>Our intention is to perform the topological characterization of primitive coronoid structures initially on the base of seven different valency-based topological indices. Fundamentally, our purpose is to provide the universal formula by using the topological characterization of any primitive coronoid structures with any valency-based topological index.</p><p><strong>Method: </strong>The technique of atom-bonds partitions according to the valency of atoms besides counting principals are used to find the results.</p><p><strong>Results: </strong>Exact values of valency-based topological index, namely the Randic index, sum connectivity index, harmonic index, atom bond connectivity index, geometric arithmetic index, forgotten index, and symmetric division index are calculated coronoid structures initially constructed with at most three benzene lyres. All these indices are valency-dependent structural invariants that have been used to elaborate several chemical properties of compounds of the structure.</p><p><strong>Conclusion: </strong>Moreover, we provide the general formula to compute any valency-based topological index for any type of coronoid structure constructed with any number of benzene lyres.</p>","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142364706","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","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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Combinatorial chemistry & high throughput screening
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