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Antiedematogenic and anti-inflammatory effects of the essential oil from the fruits of Piper tuberculatum Jacq. (Piperaceae) in animal models. Piper tuberculatum Jacq.(胡椒科)果实精油在动物模型中的抗致畸和抗炎作用。
IF 2.3 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-11-08 DOI: 10.1002/cbdv.202402219
Lucas Yure Silva, Lucas Yure Santos da Silva, Renata Torres Pessoa, Isabel Sousa Alcântara, Eduardo Dos Santos Silva, Aparecida Barros da Silva, Silvio Caetano Alves Junior, Rogerio De Aquino Saraiva, Cícera Datiane de Morais Oliveira-Tintino, Jaime Ribeiro-Filho, Irwin Rose Alencar de Menezes

Piper tuberculatum, traditionally known as 'pimenta-d'arda,' 'pimenta-longa,' or 'pimenta de macaco,' has been used in Brazilian folk medicine to treat inflammatory symptoms, It is used for its sedative effects in pain relief. Considering this species' significant essential oil content, the present study aimed to evaluate the anti-edematogenic and anti-inflammatory effects of the essential oil Piper tuberculatum (EOPT) in vivo. To this end, Swiss mice (Mus musculus) of both sexes were treated orally with the EOPT at 50, 100, and 250 mg/Kg. The rotarod and open field evaluated the potential activity in the central nervous system. At the same time, formalin and abdominal writhing tests were carried out to perform the pharmacological screening of the essential oil. Next, the anti-edematogenic effect was assessed using paw edema models induced by carrageenan, dextran, histamine, and arachidonic acid. The anti-inflammatory activity was then characterized in peritonitis (acute) and granuloma (chronic) models.  All the EOPT doses (50, 100, and 250 mg/kg) had analgesic effects associated with anti-inflammatory mechanisms in screening models. Accordingly, the treatment (EOPT 100 mg/Kg) inhibited the inflammatory process in acute and chronic models. In conclusion, EOPT has analgesic, antiedematogenic, and anti-inflammatory effects, highlighting its potential use in developing anti-inflammatory drugs.

Piper tuberculatum,传统上被称为 "pimenta-d'arda"、"pimenta-longa "或 "pimenta de macaco",在巴西民间医学中一直被用来治疗炎症症状,它还具有镇静止痛的作用。考虑到该物种含有大量精油,本研究旨在评估胡椒精油(EOPT)在体内的抗致畸和抗炎作用。为此,瑞士小鼠(Mus musculus)的雌雄均口服 50、100 和 250 毫克/千克的 EOPT。旋转木马和开阔场地评估了EOPT在中枢神经系统中的潜在活性。同时,还进行了福尔马林试验和腹部蠕动试验,以对精油进行药理筛选。接着,使用卡拉胶、右旋糖酐、组胺和花生四烯酸诱导的爪水肿模型评估了精油的抗致畸作用。然后,在腹膜炎(急性)和肉芽肿(慢性)模型中鉴定了抗炎活性。 在筛选模型中,所有 EOPT 剂量(50、100 和 250 毫克/千克)都具有与抗炎机制相关的镇痛效果。因此,治疗(EOPT 100 毫克/千克)可抑制急性和慢性模型的炎症过程。总之,EOPT 具有镇痛、抗致畸和抗炎作用,突出了其在开发抗炎药物中的潜在用途。
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引用次数: 0
Rare Sesterterpenoids from the Soil Derived Fungus,  Aspergillus variecolor Strain SDG, Therapeutic Potential of Stellatic Acid and Docking Studies. 从土壤衍生真菌变色曲霉菌株 SDG 中提取的稀有酯类物质、Stellatic Acid 的治疗潜力和对接研究。
IF 2.3 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-11-08 DOI: 10.1002/cbdv.202401951
Mangala Gowri Ponnapalli, Pranay Kumar Koochana, S Ch V Appa Rao Annam, Kavya Sunkara, Uma Rajeswari Batchu, Umme Ummarah Fariha, Sunil Misra

Ethyl acetate extract of the cultures of the soil-derived filamentous fungus, Aspergillus variecolor SDG strain from Nallamala forest resulted in the isolation of extremely rare sesterterpenoids, stellatic acid (1) and andilesin C (2). We report a thorough chemical characterization of these compounds using various spectroscopic techniques and evaluation of their in vitro preclinical therapeutic potential. Stellatic acid exhibits potent antioxidant activity with an IC50 of 38 µg/mL and significant anticancer activity against HeLa, HepG2, MCF7, and A549 cancer cell lines with an IC50 of 7-12 µM. On the other hand, andilesin C displayed moderate cytotoxicity against DU145 and B16F10 cancer cell lines but lacked antioxidant activity. Furthermore, the potential hypoglycemic property of stellatic acid was evaluated by measuring its inhibitory effect against α-glucosidase. It exhibited tenfold potency against yeast  α-glucosidase (IC50 101.73 µg/mL) than mammalian α-glucosidase (IC50 1000.00 µg/mL). Docking studies were also performed to suggest the interaction mode of stellatic acid in the α-glucosidase enzyme active site. Notably, yeast α-glucosidase shows a higher affinity towards stellatic acid than mammalian α-glucosidase (3TOP). Thus, the in vitro preclinical study of stellatic acid suggests its potential efficacy in therapeutic drug development.

从纳拉马拉森林的土壤丝状真菌 Aspergillus variecolor SDG 菌株的培养物中提取乙酸乙酯后,分离出了极为罕见的酯萜类化合物--星状酸(1)和ilesin C(2)。我们利用各种光谱技术对这些化合物进行了全面的化学鉴定,并对其体外临床前治疗潜力进行了评估。石蒜酸具有很强的抗氧化活性,其 IC50 值为 38 µg/mL,对 HeLa、HepG2、MCF7 和 A549 癌细胞株具有显著的抗癌活性,其 IC50 值为 7-12 µM。另一方面,andilesin C 对 DU145 和 B16F10 癌细胞株显示出中等程度的细胞毒性,但缺乏抗氧化活性。此外,还通过测量黄腐酸对α-葡萄糖苷酶的抑制作用,评估了其潜在的降血糖特性。它对酵母α-葡萄糖苷酶的抑制作用(IC50 101.73 µg/mL)是哺乳动物α-葡萄糖苷酶(IC50 1000.00 µg/mL)的十倍。此外,还进行了对接研究,以揭示星盘酸在α-葡萄糖苷酶活性位点的相互作用模式。值得注意的是,酵母α-葡萄糖苷酶与星形酸的亲和力高于哺乳动物α-葡萄糖苷酶(3TOP)。因此,黄腐酸的体外临床前研究表明,它在治疗药物开发方面具有潜在的功效。
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引用次数: 0
Design, Synthesis, Anticancer Evaluation and In Silico Studies of Imidazole Pyrazine Compounds. 咪唑吡嗪化合物的设计、合成、抗癌评估和 In Silico 研究。
IF 2.3 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-11-08 DOI: 10.1002/cbdv.202401553
Gong Chen, Weiwei Li, Yuanhui Liu, Tong Li, Wenrun Zhu, Ying Liu, Xiaobao Jin, Qinghua Mei, Lianbao Ye

The present study focused on design and synthesis novel imidazolopyrazine derivatives, investigate the effect of them on the proliferation and migration of several human cancer cell lines by CCK-8 method, and interactions with the JAKs by reverse molecular docking. It was found that most of the synthesized imidazolopyrazin derivatives exhibited excellent inhibitory effects towards three tested tutor cells in vitro. Among them, three compounds have IC50 values much lower than Fluorouracil while show low toxicity to normal cells L-02. The migration ability assay have proved that A6 and A9 effectively inhibit the migration of tumor cells. Reverse molecular docking studies indicated that the potent targets of these derivatives are JAKs as they well docked into kinases with low energy. These finding suggest that imidazo[1,5-a]pyrazin derivatives may be lead compounds for developing potent JAK targeted anticancer candidates.

本研究的重点是设计和合成新型咪唑吡嗪衍生物,通过CCK-8法研究它们对几种人类癌细胞株的增殖和迁移的影响,并通过反向分子对接法研究它们与JAKs的相互作用。结果发现,合成的大多数咪唑吡嗪衍生物对三种受试导师细胞都有很好的体外抑制作用。其中,三种化合物的 IC50 值远低于氟尿嘧啶,而对正常细胞 L-02 的毒性较低。迁移能力实验证明,A6 和 A9 能有效抑制肿瘤细胞的迁移。反向分子对接研究表明,这些衍生物的强效靶点是 JAKs,因为它们能以低能量很好地与激酶对接。这些发现表明,咪唑并[1,5-a]吡嗪衍生物可能是开发强效 JAK 靶向抗癌候选化合物的先导化合物。
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引用次数: 0
In Silico and In Vitro Evaluation of Quinoline Derivatives as Potential Inhibitors of AChE, BACE1, and GSK3β for Neurodegenerative Diseases Treatment. 喹啉衍生物作为治疗神经退行性疾病的 AChE、BACE1 和 GSK3β 潜在抑制剂的硅学和体外评估。
IF 2.3 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-11-07 DOI: 10.1002/cbdv.202401629
Bruno A Oliveira, Filipe Gonçalves de Oliveira, Otávio de Assis Cruz, Pollyana Mendonça de Assis, Glanzmann Nícolas, Adilson David da Silva, Nádia Rezende Barbosa Raposo, Priscila Vanessa Zabala Capriles Goliatt

Neurodegenerative diseases are characterized by the structural and functional loss of neurons, affecting populations worldwide. Enzymes like acetylcholinesterase (AChE), beta-site APP cleaving enzyme-1 (BACE1), and glycogen synthase kinase 3-beta (GSK3β), contribute to their development. This study explores in silico and in vitro assays of quinoline analogues as potential inhibitors of these enzymes. In silico analyses highlighted derivative SQ6 as the most potent inhibitor for all proteins. In vitro assays confirmed that the quinoline derivatives had a modulating action on the three targets. SQ6 showed a significant AChE inhibition of 94.6%. Regarding the inhibition of GSK3β and BACE1, derivatives SQ6-SQ9, with the quinoline linked to the sulfonamide nitrogen, showed inhibition values above 40%. SQ7 and SQ9 were not considered cytotoxic for cell proliferation in human glioblastoma, and SQ6 did not show cytotoxicity at 7.8 and 3.9 µg mL-1. In murine fibroblasts, SQ6 presented a result similar to that observed for cell proliferation in human glioblastoma, while SQ7 and SQ9 were non-cytotoxic below 62.5 µg mL-1. These findings underscore compound SQ6 as the first potential multitarget enzyme inhibitor for treating neurodegenerative diseases.

神经退行性疾病以神经元的结构和功能丧失为特征,影响着全世界的人口。乙酰胆碱酯酶(AChE)、β位点APP裂解酶-1(BACE1)和糖原合酶激酶3-β(GSK3β)等酶促成了这些疾病的发生。本研究对作为这些酶潜在抑制剂的喹啉类似物进行了硅学和体外检测。硅学分析结果表明,衍生物 SQ6 是对所有蛋白质最有效的抑制剂。体外试验证实,喹啉衍生物对这三种靶标具有调节作用。SQ6 对 AChE 的抑制率高达 94.6%。在抑制 GSK3β 和 BACE1 方面,喹啉与磺酰胺氮相连的衍生物 SQ6-SQ9 显示出 40% 以上的抑制值。在人类胶质母细胞瘤中,SQ7 和 SQ9 对细胞增殖没有细胞毒性,而 SQ6 在 7.8 和 3.9 µg mL-1 的浓度下没有细胞毒性。在小鼠成纤维细胞中,SQ6 的细胞增殖结果与在人类胶质母细胞瘤中观察到的结果相似,而 SQ7 和 SQ9 在 62.5 µg mL-1 以下无细胞毒性。这些研究结果表明,化合物 SQ6 是治疗神经退行性疾病的首个潜在多靶点酶抑制剂。
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引用次数: 0
Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation Revealed the Molecular Targets and Potential Mechanism of Nauclea Latifolia in the Treatment of Breast Cancer. 网络药理学、分子对接和分子动力学模拟揭示了Nauclea Latifolia治疗乳腺癌的分子靶点和潜在机制
IF 2.3 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-11-06 DOI: 10.1002/cbdv.202402423
Cromwel Tepap Zemnou

Breast cancer (BRCA) incidence is increasing, posing a significant public health challenge and necessitating effective treatment solutions. Nauclea latifolia (N. latifolia) has shown anticancer activity against multidrug-resistant BRCA cells, though its mechanism of action remains unclear. We used online databases Swiss target prediction and GeneCards to identify therapeutic targets for BRCA and active compounds in N. latifolia. Protein-protein interaction (PPI) network was constructed using the STRING database and Cytoscape. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were performed using the DAVID database. Molecular docking, gene expression and survival analyses of core targets were conducted using Autodock 4.0 and GEPIA2 database. We identified 141 intersecting targets for BRCA and N. latifolia compounds, with key targets including ALB, AKT1, ESR1, STAT3, EGFR, SRC, PTGS2, GSK3B, MMP9, and PPAR1. These targets are involved in cell proliferation and death through pathways such as the PI3K-Akt signaling system, metabolic pathways, cancer pathways, and proteoglycans in cancer. Gene expression and survival analysis indicated these targets as potential markers for BRCA treatment prognosis. This study provides insights into the mechanism of action of N. latifolia against BRCA cells and give a basis to clinicians for future drug development.

乳腺癌(BRCA)发病率不断上升,对公共卫生构成了重大挑战,需要有效的治疗方案。花叶女贞(Nauclea latifolia)对耐多药的 BRCA 细胞具有抗癌活性,但其作用机制仍不清楚。我们利用在线数据库瑞士靶点预测和基因卡片来确定 BRCA 的治疗靶点和 N. latifolia 的活性化合物。利用 STRING 数据库和 Cytoscape 构建了蛋白质-蛋白质相互作用(PPI)网络。利用 DAVID 数据库进行了基因本体(GO)和京都基因组百科全书(KEGG)通路富集分析。使用 Autodock 4.0 和 GEPIA2 数据库对核心靶点进行了分子对接、基因表达和存活分析。我们确定了 BRCA 和 N. latifolia 复合物的 141 个交叉靶点,主要靶点包括 ALB、AKT1、ESR1、STAT3、表皮生长因子受体、SRC、PTGS2、GSK3B、MMP9 和 PPAR1。这些靶点通过 PI3K-Akt 信号系统、代谢途径、癌症途径和癌症中的蛋白聚糖等途径参与细胞增殖和死亡。基因表达和生存分析表明,这些靶点是 BRCA 治疗预后的潜在标志物。这项研究深入揭示了 N. latifolia 对 BRCA 细胞的作用机制,为临床医生未来的药物开发提供了依据。
{"title":"Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation Revealed the Molecular Targets and Potential Mechanism of Nauclea Latifolia in the Treatment of Breast Cancer.","authors":"Cromwel Tepap Zemnou","doi":"10.1002/cbdv.202402423","DOIUrl":"https://doi.org/10.1002/cbdv.202402423","url":null,"abstract":"<p><p>Breast cancer (BRCA) incidence is increasing, posing a significant public health challenge and necessitating effective treatment solutions. Nauclea latifolia (N. latifolia) has shown anticancer activity against multidrug-resistant BRCA cells, though its mechanism of action remains unclear. We used online databases Swiss target prediction and GeneCards to identify therapeutic targets for BRCA and active compounds in N. latifolia. Protein-protein interaction (PPI) network was constructed using the STRING database and Cytoscape. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were performed using the DAVID database. Molecular docking, gene expression and survival analyses of core targets were conducted using Autodock 4.0 and GEPIA2 database. We identified 141 intersecting targets for BRCA and N. latifolia compounds, with key targets including ALB, AKT1, ESR1, STAT3, EGFR, SRC, PTGS2, GSK3B, MMP9, and PPAR1. These targets are involved in cell proliferation and death through pathways such as the PI3K-Akt signaling system, metabolic pathways, cancer pathways, and proteoglycans in cancer. Gene expression and survival analysis indicated these targets as potential markers for BRCA treatment prognosis. This study provides insights into the mechanism of action of N. latifolia against BRCA cells and give a basis to clinicians for future drug development.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e202402423"},"PeriodicalIF":2.3,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142582322","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
Minor Lignans with Inhibitory Activity against LPS-Induced NO Production from Schisandra Chinensis. 五味子中具有抑制 LPS 诱导的 NO 生成活性的小分子木酚素
IF 4.6 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-11-05 DOI: 10.1002/cbdv.202402354
Ping Sun, Xin-Cheng Zhuang, Rui Ao, Hua Zhang

Phytochemical investigation into the fruits of Schisandra chinensis led to the isolation of seven new minor lignans, schisanchignans A-G (1-7), including one benzofuran type (1), three aryltetralin type (2-4) and three tetrahydrofuran type (5-7). Their structures were established by comprehensive spectroscopic analyses, and the absolute configurations were determined by electronic circular dichroism technique including quantum chemical calculation method. Of note, this is the first report of nor-benzofuran and aryltetralin types of lignans from S. chinensis. Compounds 1, 3 and 4 exhibited mild inhibitory activity against the lipopolysaccharide-induced production of nitric oxide in murine RAW264.7 cells.

通过对五味子果实的植物化学研究,分离出七种新的次要木脂素,即五味子木脂素 A-G(1-7),包括一种苯并呋喃类(1)、三种芳基四氢呋喃类(2-4)和三种四氢呋喃类(5-7)。通过综合光谱分析确定了它们的结构,并利用电子圆二色性技术和量子化学计算方法确定了它们的绝对构型。值得注意的是,这是首次从盐肤木中发现正苯并呋喃和芳基四氢萘类木脂素。化合物 1、3 和 4 对脂多糖诱导的小鼠 RAW264.7 细胞产生一氧化氮有轻微的抑制作用。
{"title":"Minor Lignans with Inhibitory Activity against LPS-Induced NO Production from Schisandra Chinensis.","authors":"Ping Sun, Xin-Cheng Zhuang, Rui Ao, Hua Zhang","doi":"10.1002/cbdv.202402354","DOIUrl":"10.1002/cbdv.202402354","url":null,"abstract":"<p><p>Phytochemical investigation into the fruits of Schisandra chinensis led to the isolation of seven new minor lignans, schisanchignans A-G (1-7), including one benzofuran type (1), three aryltetralin type (2-4) and three tetrahydrofuran type (5-7). Their structures were established by comprehensive spectroscopic analyses, and the absolute configurations were determined by electronic circular dichroism technique including quantum chemical calculation method. Of note, this is the first report of nor-benzofuran and aryltetralin types of lignans from S. chinensis. Compounds 1, 3 and 4 exhibited mild inhibitory activity against the lipopolysaccharide-induced production of nitric oxide in murine RAW264.7 cells.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e202402354"},"PeriodicalIF":4.6,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142582317","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
Unraveling Water-Soluble Constituents of Basil (Ocimum basilicum L.) in Relation to Their Toxicity and Anti-Typhoidal Activity in Mouse Models. 揭示罗勒(Ocimum basilicum L.)的水溶性成分与其在小鼠模型中的毒性和抗伤寒活性的关系
IF 2.3 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-11-05 DOI: 10.1002/cbdv.202401284
Kamlesh Yadav, Shubham Srivastava, Yatish Pant, Raj K Lal, Anand Mishra, Laldingngheti Bawitlung, Deepika Srivastava, Anirban Pal, C S Chanotiya

Plants are the major source of natural flavour ingredients reported for their wide applications in food and pharmaceuticals, oral care and wellness products, etc. We have investigated the water-soluble fractions (WSF) of basil tetraploid (O. basilicum L.) for their toxicity and biological potential against Salmonella Typhimurium, a pathogen causing around one million cases of illnesses in the United States every year. The WSF obtained using a Clevenger-type apparatus was further divided into two equal parts, one each for in-vivo toxicity evaluation and quality assessments, respectively. The proportions of major phenylpropanoid identified as meta-eugenol in the WSF were found in the range of 42.8-57.9 %, which was substantially in higher proportion as compared to essential oil (20.9-23.0 %). Based on sub-acute oral toxicity data, WSF has not shown any adverse effect with levels as high as 500 μL/25 g body weight in Swiss albino mice. Besides, the WSF also exhibited a maximum reduction in bacterial load in mice infected with Salmonella Typhimurium in a dose-dependent manner. We have shown the biological potential of basil water-soluble fraction as an effective bacterial load-suppressing agent for the prevention of Salmonella infections in animal model.

据报道,植物是天然香料成分的主要来源,可广泛应用于食品、药品、口腔护理和保健产品等领域。我们研究了罗勒四倍体(O. basilicum L.)的水溶性馏分(WSF)对伤寒沙门氏菌的毒性和生物潜力。使用 Clevenger 型仪器获得的 WSF 被进一步分成两等份,每份分别用于体内毒性评估和质量评估。经鉴定,WSF 中的主要苯丙酮类化合物为偏丁香酚,所占比例为 42.8%-57.9%,与精油(20.9%-23.0%)相比,比例要高得多。根据亚急性口服毒性数据,WSF 在瑞士白化小鼠体内的浓度高达 500 µL/25g 体重时也未显示出任何不良影响。此外,WSF 还能以剂量依赖的方式最大程度地减少小鼠感染伤寒沙门氏菌后的细菌量。我们证明了罗勒水溶性成分作为一种有效的细菌负荷抑制剂,在动物模型中预防沙门氏菌感染的生物潜力。
{"title":"Unraveling Water-Soluble Constituents of Basil (Ocimum basilicum L.) in Relation to Their Toxicity and Anti-Typhoidal Activity in Mouse Models.","authors":"Kamlesh Yadav, Shubham Srivastava, Yatish Pant, Raj K Lal, Anand Mishra, Laldingngheti Bawitlung, Deepika Srivastava, Anirban Pal, C S Chanotiya","doi":"10.1002/cbdv.202401284","DOIUrl":"10.1002/cbdv.202401284","url":null,"abstract":"<p><p>Plants are the major source of natural flavour ingredients reported for their wide applications in food and pharmaceuticals, oral care and wellness products, etc. We have investigated the water-soluble fractions (WSF) of basil tetraploid (O. basilicum L.) for their toxicity and biological potential against Salmonella Typhimurium, a pathogen causing around one million cases of illnesses in the United States every year. The WSF obtained using a Clevenger-type apparatus was further divided into two equal parts, one each for in-vivo toxicity evaluation and quality assessments, respectively. The proportions of major phenylpropanoid identified as meta-eugenol in the WSF were found in the range of 42.8-57.9 %, which was substantially in higher proportion as compared to essential oil (20.9-23.0 %). Based on sub-acute oral toxicity data, WSF has not shown any adverse effect with levels as high as 500 μL/25 g body weight in Swiss albino mice. Besides, the WSF also exhibited a maximum reduction in bacterial load in mice infected with Salmonella Typhimurium in a dose-dependent manner. We have shown the biological potential of basil water-soluble fraction as an effective bacterial load-suppressing agent for the prevention of Salmonella infections in animal model.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e202401284"},"PeriodicalIF":2.3,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142582326","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
Identification of New Compounds from the Roots of Rubia tibetica Hook. f. 鉴定茜草根中的新化合物
IF 2.3 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-11-05 DOI: 10.1002/cbdv.202401792
Qing Li, Min-Min Gu, Yu Zhang, Jin Wang, Yun-Yun Su, Hao-Lin Yu, Chen-Sen Xu, Zhi-Xin Liao

Rubia tibetica Hook. f is a traditional Tibetan medicinal plant, with its roots serving as the primary medicinal part. Two new compounds, Rubiaxylm C and E (1 and 3), and one new natural compound, Rubiaxylm D (2) were isolated from R. tibetica, along with five known compounds (4-8). The structures of the previously undescribed compounds were elucidated by HR-ESIMS, 1D/2D NMR spectroscopic data and electronic circular dichroism calculations. Compound 1 is a rare anthrone substituted with a carbonyl group at position 1. Furthermore, all isolated compounds were tested for their cytotoxicity against HepG2 cell lines.

西藏茜草(Rubia tibetica Hook. f)是一种传统的藏药用植物,其根部是主要的药用部分。从茜草中分离出了两种新化合物 Rubiaxylm C 和 E(1 和 3),一种新的天然化合物 Rubiaxylm D(2),以及五种已知化合物(4-8)。通过 HR-ESIMS、一维/二维核磁共振光谱数据和电子圆二色性计算,阐明了以前未曾描述过的化合物的结构。化合物 1 是一种罕见的在第 1 位被羰基取代的蒽酮。此外,还测试了所有分离化合物对 HepG2 细胞系的细胞毒性。
{"title":"Identification of New Compounds from the Roots of Rubia tibetica Hook. f.","authors":"Qing Li, Min-Min Gu, Yu Zhang, Jin Wang, Yun-Yun Su, Hao-Lin Yu, Chen-Sen Xu, Zhi-Xin Liao","doi":"10.1002/cbdv.202401792","DOIUrl":"10.1002/cbdv.202401792","url":null,"abstract":"<p><p>Rubia tibetica Hook. f is a traditional Tibetan medicinal plant, with its roots serving as the primary medicinal part. Two new compounds, Rubiaxylm C and E (1 and 3), and one new natural compound, Rubiaxylm D (2) were isolated from R. tibetica, along with five known compounds (4-8). The structures of the previously undescribed compounds were elucidated by HR-ESIMS, 1D/2D NMR spectroscopic data and electronic circular dichroism calculations. Compound 1 is a rare anthrone substituted with a carbonyl group at position 1. Furthermore, all isolated compounds were tested for their cytotoxicity against HepG2 cell lines.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e202401792"},"PeriodicalIF":2.3,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142582315","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
Alkaloids Isolated from Vepris glandulosa with Antidiabetic Properties: An In Vitro and In Silico Analysis. 从 Vepris glandulosa 中分离出的具有抗糖尿病特性的生物碱:体外和硅学分析
IF 2.3 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-11-04 DOI: 10.1002/cbdv.202401515
Prince Ojuka, Charles O Ochieng, Wilberforce Ndarawit, Daniel W Nyongesa, Justus Mukavi, James Nyabuga Nyariki, Seth Apollo, Cleydson B R Santos, Njogu M Kimani

Diabetes is a major global health issue and as current treatments fail, the search for new antidiabetic drugs is crucial. This investigation, focusing on identifying potential antidiabetic compounds from the endangered plant species Vepris glandulosa, led to the isolation of two known alkaloids, choisyine acetate (1) and choisyine (2). The study established the in vitro inhibitory activities and in silico molecular interaction of the two alkaloids with α-amylase based on IC50 values, Linewaever-Burk/Dixon plot kinetic analyses and Molecular docking, respectively. The α-amylase inhibition assay revealed noncompetitive inhibition for both compounds with IC50 and Ki values of 4.74±0.17 and 4.75 mM for compound 1, and 11.29±0.44 and 12.37 mM for compound 2, respectively. In comparison, the standard drug acarbose displayed a competitive mode of inhibition, with IC50 and Ki values of 11.99±0.02 and 12.68 mM, respectively. The binding affinities with α-amylase were -6.42 and -6.07 kcal/mol for compounds 1 and 2, respectively relative to acarbose -8.03 Kcal/mol. Moreover, these two compounds' predicted physicochemical and ADMET properties justified their potential as lead compounds for drug discovery. These compounds demonstrated remarkable inhibition potential comparable to the standard drug, highlighting their potential as viable alternatives in managing diabetes.

糖尿病是一个重大的全球健康问题,由于目前的治疗方法无效,寻找新的抗糖尿病药物至关重要。这项研究的重点是从濒危植物物种 Vepris glandulosa 中鉴定潜在的抗糖尿病化合物,最终分离出了两种已知的生物碱:醋酸雏菊碱(1)和雏菊碱(2)。研究根据 IC50 值、Linewaever-Burk/Dixon 图动力学分析和分子对接,分别确定了这两种生物碱的体外抑制活性以及与 α 淀粉酶的硅学分子相互作用。α-淀粉酶抑制实验表明,这两种生物碱对α-淀粉酶具有非竞争性抑制作用,化合物1的IC50和Ki值分别为4.74±0.17和4.75 mM,化合物2的IC50和Ki值分别为11.29±0.44和12.37 mM。相比之下,标准药物阿卡波糖显示出竞争性抑制模式,IC50 和 Ki 值分别为 11.99±0.02 和 12.68 mM。相对于阿卡波糖-8.03 Kcal/mol的结合亲和力,化合物1和2与α-淀粉酶的结合亲和力分别为-6.42和-6.07 kcal/mol。此外,这两种化合物的预测理化和 ADMET 特性证明了它们作为药物发现先导化合物的潜力。这些化合物表现出了与标准药物相当的显著抑制潜力,突显了它们作为治疗糖尿病的可行替代品的潜力。
{"title":"Alkaloids Isolated from Vepris glandulosa with Antidiabetic Properties: An In Vitro and In Silico Analysis.","authors":"Prince Ojuka, Charles O Ochieng, Wilberforce Ndarawit, Daniel W Nyongesa, Justus Mukavi, James Nyabuga Nyariki, Seth Apollo, Cleydson B R Santos, Njogu M Kimani","doi":"10.1002/cbdv.202401515","DOIUrl":"10.1002/cbdv.202401515","url":null,"abstract":"<p><p>Diabetes is a major global health issue and as current treatments fail, the search for new antidiabetic drugs is crucial. This investigation, focusing on identifying potential antidiabetic compounds from the endangered plant species Vepris glandulosa, led to the isolation of two known alkaloids, choisyine acetate (1) and choisyine (2). The study established the in vitro inhibitory activities and in silico molecular interaction of the two alkaloids with α-amylase based on IC<sub>50</sub> values, Linewaever-Burk/Dixon plot kinetic analyses and Molecular docking, respectively. The α-amylase inhibition assay revealed noncompetitive inhibition for both compounds with IC<sub>50</sub> and Ki values of 4.74±0.17 and 4.75 mM for compound 1, and 11.29±0.44 and 12.37 mM for compound 2, respectively. In comparison, the standard drug acarbose displayed a competitive mode of inhibition, with IC<sub>50</sub> and Ki values of 11.99±0.02 and 12.68 mM, respectively. The binding affinities with α-amylase were -6.42 and -6.07 kcal/mol for compounds 1 and 2, respectively relative to acarbose -8.03 Kcal/mol. Moreover, these two compounds' predicted physicochemical and ADMET properties justified their potential as lead compounds for drug discovery. These compounds demonstrated remarkable inhibition potential comparable to the standard drug, highlighting their potential as viable alternatives in managing diabetes.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e202401515"},"PeriodicalIF":2.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142575114","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
Amazonins: New Peptaibol Sequences from an Endophytic Strain of Trichoderma amazonicum. Amazonins:来自内生菌株金黄毛霉的新 Peptaibol 序列。
IF 2.3 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-11-04 DOI: 10.1002/cbdv.202400611
Gleucinei Dos Santos Castro, Thiago Fernandes Sousa, Ingride Jarline Santos da Silva, Débora Sena Raposo, José Carlos Ipuchima da Silva, Evelyn Peñaloza, Rafael Garrett, Michel Eduardo Beleza Yamagishi, Gilvan Ferreira da Silva, Hector Henrique Ferreira Koolen

Three new putative sequences of 14-residue peptaibols, named amazonins I-III were characterized from the endophytic fungus Trichoderma amazonicum via genome mining, high-performance liquid chromatography coupled to high-resolution tandem mass spectrometry (LC-MS/MS), and molecular networking. Bioinformatic analysis of the T. amazonicum genome assembly revealed 63 clusters of biosynthetic genes (BGCs) related to secondary metabolites, including a nonribosomal peptide synthetase accountable for the biosynthesis of the discovered peptide sequences. Analysis of the adenylation domains, along with manual interpretation of MS/MS spectra, allowed extensive annotation of the new peptaibol sequences. The combination of bioinformatic tools and LC-MS/MS provides a better opportunity to characterize and identify new peptaibol sequences. Thus, the importance of studies on the production and characterization of peptaibols produced by Trichoderma species from the Amazon region is highlighted.

通过基因组挖掘、高效液相色谱耦合高分辨串联质谱(LC-MS/MS)和分子网络,研究人员从内生真菌Trichoderma amazonicum中鉴定出了三种新的14残基肽酚推定序列,并将其命名为amazonins I-III。对 T. amazonicum 基因组的生物信息学分析发现了 63 个与次生代谢物有关的生物合成基因(BGC)群,其中包括一个负责生物合成所发现的肽序列的非核糖体肽合成酶。通过对腺苷酸化结构域的分析以及对 MS/MS 图谱的人工解读,对新的多肽序列进行了广泛的注释。生物信息学工具与 LC-MS/MS 的结合为表征和鉴定新的七叶皂苷序列提供了更好的机会。因此,对亚马逊地区毛霉菌产生的七叶酚的生产和特征进行研究的重要性就凸显出来了。
{"title":"Amazonins: New Peptaibol Sequences from an Endophytic Strain of Trichoderma amazonicum.","authors":"Gleucinei Dos Santos Castro, Thiago Fernandes Sousa, Ingride Jarline Santos da Silva, Débora Sena Raposo, José Carlos Ipuchima da Silva, Evelyn Peñaloza, Rafael Garrett, Michel Eduardo Beleza Yamagishi, Gilvan Ferreira da Silva, Hector Henrique Ferreira Koolen","doi":"10.1002/cbdv.202400611","DOIUrl":"https://doi.org/10.1002/cbdv.202400611","url":null,"abstract":"<p><p>Three new putative sequences of 14-residue peptaibols, named amazonins I-III were characterized from the endophytic fungus Trichoderma amazonicum via genome mining, high-performance liquid chromatography coupled to high-resolution tandem mass spectrometry (LC-MS/MS), and molecular networking. Bioinformatic analysis of the T. amazonicum genome assembly revealed 63 clusters of biosynthetic genes (BGCs) related to secondary metabolites, including a nonribosomal peptide synthetase accountable for the biosynthesis of the discovered peptide sequences. Analysis of the adenylation domains, along with manual interpretation of MS/MS spectra, allowed extensive annotation of the new peptaibol sequences. The combination of bioinformatic tools and LC-MS/MS provides a better opportunity to characterize and identify new peptaibol sequences. Thus, the importance of studies on the production and characterization of peptaibols produced by Trichoderma species from the Amazon region is highlighted.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e202400611"},"PeriodicalIF":2.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142575116","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
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