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Anti-inflammatory Fatty Acid Derivatives From Mangrove-derived Actinomycetes Streptomyces sp. 来自红树林放线菌 Streptomyces sp.
IF 2.3 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-10-22 DOI: 10.1002/cbdv.202401946
Jianlin Li, Xue-Ying Zhang, Han Xu, Min Yang, Yu-Qin Gu, Cheng Ge, Gui Xin Wu

Mangrove-derived actinomycetes are prolific chemical sources of complex and novel natural products, providing an excellent chance for new drug discovery. The chemical investigation of the mangrove-derived Streptomycessundarbansensis 06037, led to the discovery of two previously undescribed enone fatty acids (1-2), one new phenylpropionate derivate (3), along with the isolation of the ten known components (4-13). Those chemical structures of isolates were elucidated on the basis of the analysis of diverse spectroscopic data. Initial anti-inflammatory tests of 1-3 in lipopolysaccharide (LPS)-activated RAW 264.7 murine macrophage cells revealed that compound 1 possess significant inhibitory effect on the production of Nitro oxidase (NO), with the IC50 value around 15.33 ± 1.32 μM, together with the suppression of NF-κB phosphorylation and reducing the release of oxygen species (ROS) in RAW 264.7 macrophages, those results indicated that compound 1 may exert its anti-inflammatory activity through a reduction in ROS level and the suppression of NF-κB activation pathway.

红树林放线菌是复杂和新型天然产物的丰富化学来源,为新药发现提供了极好的机会。通过对红树林衍生的链霉菌 Streptomycessundarbansensis 06037 进行化学研究,发现了两种以前未曾描述过的烯脂肪酸(1-2)、一种新的苯丙酸衍生物(3),并分离出 10 种已知成分(4-13)。这些分离物的化学结构是在分析各种光谱数据的基础上阐明的。1-3 在脂多糖(LPS)激活的 RAW 264.7 鼠巨噬细胞中进行的初步抗炎试验表明,化合物 1 对硝基氧化酶(NO)的产生具有显著的抑制作用,IC50 值约为 15.33 ± 1.32 μM,同时抑制了 RAW 264.7 巨噬细胞中 NF-κB 的磷酸化并减少了氧物种(ROS)的释放,这些结果表明化合物 1 可能通过降低 ROS 水平和抑制 NF-κB 活化途径来发挥其抗炎活性。
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引用次数: 0
New Isocoumarins from An Endophytic Fungal Strain Diaporthe arengae M2 and Their Antibacterial Activities. 内生真菌菌株 Diaporthe arengae M2 的新异香豆素及其抗菌活性
IF 2.3 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-10-22 DOI: 10.1002/cbdv.202402293
Zhao Youxing, De-Sui Liu, Qing-Yun Ma, Li Yang, Qing-Yi Xie, Hao-Fu Dai, Jun-Feng Zhang, You-Gen Wu

Four new isocoumarin derivatives 12-O-acetyl-isocitreoisocoumarinol (1), (+)-(10R)-O-acetyl-diaportinol (2-a), (-)-(10S)-O-acetyl-diaportinol (2-b), peyroisocoumarin E (3) and new stereoconfigurations of three isocoumarin derivatives desmethyldichlorodiaportinol A (4), threo-monochlorodiaportinol A (5-a), erytheo-monochlorodiaportinol A (5-b), together with nine known ones (6-14), were separated from the rice fermentation of endophytic fungus Diaporthe arengae M2 isolated from Camellia oleifera. The structures of new compounds were determined by extensive spectroscopic analyses including nuclear magnetic resonance (NMR) and high resolution electrospray ionization mass spectroscopy (HR-ESI-MS). Compounds 4, 7, 8, 12, 13 exhibited definite inhibition against five strains of bacteria with the MIC values range from 16 μg/mL to 64 μg/mL.

四种新的异香豆素衍生物 12-O-acetyl-isocitreoisocoumarinol (1)、(+)-(10R)-O-乙酰基-diaportinol (2-a)、(-)-(10S)-O-乙酰基-diaportinol (2-b)、peyroisocoumarin E (3) 和三种异香豆素衍生物 desmethyldichlorodiaportinol A (4) 的新立体构型、从油茶内生真菌 Diaporthe arengae M2 的水稻发酵产物中分离出了新的立体构型的三种异香豆素衍生物去甲二氯二香豆素醇 A(4)、三单氯二香豆素醇 A(5-a)、二单氯二香豆素醇 A(5-b)以及九种已知的异香豆素衍生物(6-14)。通过广泛的光谱分析,包括核磁共振(NMR)和高分辨电喷雾质谱(HR-ESI-MS),确定了新化合物的结构。化合物 4、7、8、12 和 13 对五种菌株具有明确的抑制作用,其 MIC 值范围为 16 μg/mL 至 64 μg/mL。
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引用次数: 0
Investigation of the chemical composition and biological activities of Eremurus spectabilis M. Bieb through antioxidant, enzyme inhibition, COX-2 and iNOS assessment. 通过抗氧化、酶抑制、COX-2 和 iNOS 评估研究 Eremurus spectabilis M. Bieb 的化学成分和生物活性。
IF 2.3 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-10-22 DOI: 10.1002/cbdv.202401881
Simonetta Cristina Di Simone, Sakina Yagi, Laura Acquaticci, Nilofar Nilofar, Alessandra Acquaviva, Giustino Orlando, Filippo Maggi, Luigi Menghini, Claudio Ferrante, Gokhan Zengin, Giovanni Caprioli, Rıdvan Polat, Annalisa Chiavaroli

Eremurus spectabilis is widespread and used primarily for medicinal and culinary purposes. This study aimed to evaluate the chemical composition, antiradical and antioxidant activities, enzyme inhibitory activities, and anti-inflammatory properties of various extracts from the aerial parts of E. spectabilis. Various assays were used to investigate the antioxidant and enzyme inhibitory properties. The chemical composition of the tested extracts was analyzed using High-Performance Liquid Chromatography-Electrospray Ionization Tandem Mass Spectrometry (HPLC-ESI-MS/MS). Additionally, the extracts were tested on isolated mouse colon tissue challenged with E. coli lipopolysaccharide (LPS) to replicate the inflammation and oxidative stress burden characteristic of inflammatory bowel diseases. In the chemical composition, vanillic, ferulic,  4-hydroxybenzoic acids were the prominent compounds. The greatest antioxidant activity was observed in the methanol and water extracts from the aerial parts. Enzyme inhibition tests showed that the ethyl acetate extract had the highest anti-acetylcholinesterase activity. The gene expression of pro-inflammatory cyclooxygenase-2 (COX-2) and pro-oxidant inducible nitric oxide synthase (iNOS) biomarkers were assayed. Among the extracts, the methanol extract was the most effective in blunting LPS-induced gene expression of COX-2. E. spectabilis may serve as a valuable source of phytochemicals for combating oxidative stress and inflammation-driven diseases, with a particular emphasis on colon inflammatory condition.

Eremurus spectabilis分布广泛,主要用于药用和烹饪。本研究旨在评估从E. spectabilis气生部分提取的各种萃取物的化学成分、抗自由基和抗氧化活性、酶抑制活性以及抗炎特性。研究采用了多种检测方法来研究其抗氧化和酶抑制特性。使用高效液相色谱-电喷雾离子化串联质谱法(HPLC-ESI-MS/MS)分析了测试提取物的化学成分。此外,还用大肠杆菌脂多糖(LPS)对分离的小鼠结肠组织进行了测试,以模拟炎症性肠病特有的炎症和氧化应激负担。在化学成分中,香草酸、阿魏酸、4-羟基苯甲酸是主要的化合物。从气生部分提取的甲醇和水提取物具有最强的抗氧化活性。酶抑制试验表明,乙酸乙酯提取物具有最高的抗乙酰胆碱酯酶活性。检测了促炎症环氧化酶-2(COX-2)和促氧化诱导型一氧化氮合酶(iNOS)生物标志物的基因表达。在各种提取物中,甲醇提取物对抑制 LPS 诱导的 COX-2 基因表达最有效。眼镜苣苔可作为一种有价值的植物化学物质来源,用于对抗氧化应激和炎症引起的疾病,尤其是结肠炎症。
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引用次数: 0
Synthesis, Biological Evaluation, and Molecular Docking Studies of Indole-Based Heterocyclic Scaffolds as Potential Antibacterial Agents. 作为潜在抗菌剂的吲哚基杂环支架的合成、生物学评价和分子对接研究。
IF 2.3 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-10-21 DOI: 10.1002/cbdv.202402325
Hemat Kalifa, Mohmed Abd El Aziz, Mohamed Radwan, Ashraf Sediek

This study aimed to synthesize C3-indole derivatives linked to various heterocyclic scaffolds, including thiophenes, thiazolidine-4-ones, and 1,3,4-thiadiazoles, via the reaction of ethylthioacetanilide 2 with different α-haloketones.The structures of the target compounds were established using 1H and 13C nuclear magnetic resonance spectroscopy, mass spectrometry, infrared spectroscopy, and elemental analysis. The synthesized compounds were tested for antimicrobial activity against different microbes: S. aureus ATCC 6538 (Gram-positive bacteria), E. coli ATCC 25933 (Gram-negative bacteria), C. albicans ATCC 10231 (yeast), and fungi (A. niger NRRL-A326). Thiophene 6a, thiazolidine-4-one 8, and compound 10d exhibited the highest antimicrobial activities. The molecular docking study showed that compounds 2, 4, 6a, and 6c had good binding energy and favorable binding modes of interactions with the DNA gyrase B enzymes (PDB: 3U2D) and (PDB: 1S14). The results showed that the NH group of the indole in compounds 2 and 4, together with the nitrile group (CN), played an important role in inhibiting DNA gyrase B of S. aureus, PDB: 3U2D. Furthermore, the NH of the indole ring, together with the ethylamino group of compound 2, was crucial in inhibiting DNA gyrase B of E. coli, PDB: 1S14. These results could inspire further development of indole derivatives as antimicrobial drugs.

本研究旨在通过乙硫乙酰苯胺 2 与不同的 α-卤酮反应,合成与各种杂环支架(包括噻吩、噻唑烷-4-酮和 1,3,4-噻二唑)相连的 C3-吲哚衍生物。对合成的化合物进行了针对不同微生物的抗菌活性测试:金黄色葡萄球菌 ATCC 6538(革兰氏阳性菌)、大肠杆菌 ATCC 25933(革兰氏阴性菌)、白僵菌 ATCC 10231(酵母菌)和真菌(黑僵菌 NRRL-A326)。噻吩 6a、噻唑烷-4-酮 8 和化合物 10d 的抗菌活性最高。分子对接研究表明,化合物 2、4、6a 和 6c 与 DNA 回旋酶 B 酶(PDB:3U2D)和(PDB:1S14)具有良好的结合能和有利的结合模式。结果表明,化合物 2 和 4 中吲哚的 NH 基团与腈(CN)基团一起在抑制金黄色葡萄球菌 DNA 回旋酶 B(PDB:3U2D)方面发挥了重要作用。此外,吲哚环的 NH 与化合物 2 的乙氨基一起,在抑制大肠杆菌 DNA 回旋酶 B(PDB:1S14)方面起着关键作用。这些结果可能会激励人们进一步开发作为抗菌药物的吲哚衍生物。
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引用次数: 0
Anti-inflammatory Activities and Mechanisms of New Compounds Isolated from the Fruits of Foeniculum vulgare Mill. 从茴香果实中分离出的新化合物的抗炎活性和机制
IF 2.3 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-10-21 DOI: 10.1002/cbdv.202401788
Dong Weimao, Yun-Tao Zhang, Hai-Ming Wang, Mao-Xin Deng, Zhang-Xian Chen, Hong-Ping He, Fa-Wu Dong

Forty-nine compounds, including six previously unknown together with forty-three known ones, were isolated from the fruits of Foeniculum vulgare Mill. Their structures were elucidated using high-resolution electrospray ionization mass spectrometry (HR-ESI-MS), infrared spectroscopy (IR), ultraviolet-visible spectroscopy (UV), nuclear magnetic resonance (NMR), and electronic circular dichroism (ECD) methods. All isolates were evaluated their anti-inflammatory activity. The results indicated that compounds 1, 6, 35 and 45 inhibit lipopolysaccharide(LPS)-induced nitric oxide production in RAW 264.7 macrophages with IC50 values of 17.13 ± 0.74, 14.40 ± 0.54, 112.13 ± 2.08 and 77.02 ± 3.62 μg/mL, respectively. Moreover, the potential targets of the four active ingredients were explored through network pharmacology, revealing that SRC, TP53, AKT1, and PIK3CA may serve as key anti-inflammatory targets. To confirm the potential binding mode, molecular docking was employed, which demonstrated that all active targets except SRC exhibited favorable binding energy with compound 35. Additionally, the anti-inflammatory activities of compounds 1-6 were first observed in this experiment.

从 Foeniculum vulgare Mill 的果实中分离出了 49 种化合物,包括 6 种以前未知的化合物和 43 种已知的化合物。采用高分辨率电喷雾离子化质谱(HR-ESI-MS)、红外光谱(IR)、紫外可见光谱(UV)、核磁共振(NMR)和电子圆二色性(ECD)方法阐明了这些化合物的结构。对所有分离物的抗炎活性进行了评估。结果表明,化合物 1、6、35 和 45 可抑制 RAW 264.7 巨噬细胞中脂多糖(LPS)诱导的一氧化氮产生,其 IC50 值分别为 17.13 ± 0.74、14.40 ± 0.54、112.13 ± 2.08 和 77.02 ± 3.62 μg/mL。此外,通过网络药理学探索了四种活性成分的潜在靶点,发现SRC、TP53、AKT1和PIK3CA可能是关键的抗炎靶点。为了确认潜在的结合模式,研究人员采用了分子对接法,结果表明除 SRC 外,所有活性靶点都与化合物 35 表现出良好的结合能。此外,本实验还首次观察到了化合物 1-6 的抗炎活性。
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引用次数: 0
Synthesis, Biological activities, and Molecular docking Studies of 15-site Matrine Based Isatohydrazone Derivatives as Potential Anticancer Agents. 作为潜在抗癌剂的 15 位 Matrine 基异氢腙衍生物的合成、生物活性和分子对接研究。
IF 2.3 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-10-21 DOI: 10.1002/cbdv.202402065
Yaqing Wu, Jamal A H Kowah, Tianqi Zhu, Yufang Li, Lisheng Wang, Haixia Yu

To further explore more active compounds, Matrine and Isatin derivatives have exhibited diverse biological activities. In this study, twenty-one 15-site matrine based isatohydrazone derivatives were designed, synthesized, and evaluated in their biological activities. In vitro, antiproliferative activity assays were carried out using the MTT assay against three human cell lines: human cervical cancer cells (HeLa), human colon cancer cells (HCT116), and non-small cell lung cancer cells (A549). Most of the target compounds displayed strong antiproliferative activities against the tested cells, surpassing matrine. Compound 5a exhibited the strongest antiproliferative activity, with IC50 values of 9.02±0.33 μM, 10.49±1.09 μM, and 15.23±0.12 μM against the respective cell lines. Experiments on cell cycle and apoptosis indicated that compound 5a induces cell cycle arrest in the G0/G1 phase and promotes cell apoptosis. Compound 5a also significantly inhibited cell colony formation and migration. Molecular docking experiments showed that compound 5a can form hydrogen bonds and hydrophobic interactions with the EGFR-related protein 7AEI.

为了进一步探索更多的活性化合物,Matrine 和 Isatin 衍生物表现出了多种生物活性。本研究设计、合成并评估了 21 种 15 位马钱子碱基异盐腙衍生物的生物活性。在体外,采用 MTT 法对三种人体细胞系(人宫颈癌细胞(HeLa)、人结肠癌细胞(HCT116)和非小细胞肺癌细胞(A549))进行了抗增殖活性检测。大多数目标化合物对受试细胞都显示出很强的抗增殖活性,超过了马钱子碱。化合物 5a 的抗增殖活性最强,对相应细胞株的 IC50 值分别为 9.02±0.33 μM、10.49±1.09 μM 和 15.23±0.12 μM。细胞周期和细胞凋亡实验表明,化合物 5a 能诱导细胞周期停滞在 G0/G1 期,并促进细胞凋亡。化合物 5a 还能明显抑制细胞集落的形成和迁移。分子对接实验表明,化合物 5a 能与表皮生长因子受体相关蛋白 7AEI 形成氢键和疏水相互作用。
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引用次数: 0
Identification of Potential Inhibitors of TGFβR1 for the treatment of Cancer through Structure-based virtual screening and Molecular dynamics simulations. 通过基于结构的虚拟筛选和分子动力学模拟鉴定治疗癌症的 TGFβR1 潜在抑制剂。
IF 2.3 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-10-21 DOI: 10.1002/cbdv.202401981
Saumya Rastogi, Shashank Shekhar Mishra, Lakhveer Singh, Neeraj Kumar

Globally, cancer is one of the leading causes of death. Resistance to conventional medications, such as chemotherapy and radiation, continues to be a significant challenge in the treatment of cancer despite the availability of numerous medicines. Therefore, the highest priority is to hunt for new therapeutic agents. Transforming growth factor-beta is a pivotal regulatory cytokine that exerts significant influence over cellular processes, particularly emphasizing its role in facilitating and modulating cell proliferation. TGFβ1, identified as most promising active site of the TGF-β signaling, is a potent drug target site that has garnered wide attention for developing new anticancer agents. The present investigation investigates the potential phytochemicals as TGFβR1 inhibitors. The SB431542 complexed TGFβR1 protein model was used to screen the natural product database to obtain a compound with high binding potential. NPC247629 has emerged as the best-scored compound among all the screened compounds, demonstrating the highest affinity towards the TGFβR1 regarding docking score -17.54 kcal/mol. The MD simulation study indicated that all proposed hits are retained inside the receptor in dynamic states. The best-screened hits, NPC247629 and NPC60735, have excellent binding affinity and hold a massive potential for TGFβR1 inhibition, paving the way for promising future investigations in cancer treatment.

在全球范围内,癌症是导致死亡的主要原因之一。尽管有许多药物可供使用,但对化疗和放疗等传统药物的抗药性仍然是治疗癌症的一大挑战。因此,当务之急是寻找新的治疗药物。转化生长因子-β是一种关键的调节细胞因子,对细胞过程具有重要影响,尤其是在促进和调节细胞增殖方面的作用。TGFβ1 被认为是 TGF-β 信号转导中最有希望的活性位点,是一个有效的药物靶点,在开发新的抗癌药物方面受到广泛关注。本研究调查了作为 TGFβR1 抑制剂的潜在植物化学物质。研究人员利用 SB431542 与 TGFβR1 蛋白的复合物模型对天然产物数据库进行筛选,以获得具有高结合潜力的化合物。NPC247629 是所有筛选化合物中得分最高的化合物,它与 TGFβR1 的亲和力最高,对接得分为 -17.54 kcal/mol。MD 模拟研究表明,所有提议的化合物在动态状态下都能保留在受体内。筛选出的最佳新药 NPC247629 和 NPC60735 具有极佳的结合亲和力,在抑制 TGFβR1 方面具有巨大的潜力,为未来在癌症治疗方面的研究铺平了道路。
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引用次数: 0
Water-Soluble Curcumin Derivatives Including Aza-Crown Ether Macrocycles as Enhancers of their Cytotoxic Activity. 包含氮冠醚大环的水溶性姜黄素衍生物可增强其细胞毒性活性
IF 2.3 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-10-21 DOI: 10.1002/cbdv.202402083
David Morales-Morales, Antonino Arenaza-Corona, Paola Sánchez-Portillo, Lucero González-Sebastián, Arturo Sánchez-Mora, Brian Monroy-Torres, Teresa Ramírez-Apan, Nicolás Puentes-Díaz, Jorge Alí-Torres, Victor Barba, Viviana Reyes-Marquez

The synthesis of three novel curcumin derivative compounds, featuring aza-crown ether macrocycles of various sizes (aza-12-crown-4, aza-15-crown-5, and aza-18-crown-6), is described. The incorporation of these aza-crown macrocycles significantly enhances their water solubility, positioning them as groundbreaking instances of curcumin derivatives that are fully soluble in aqueous environments. These curcumin ligands (L1, L2, and L3) were then reacted with zinc acetate to afford the coordination metal complexes (L1-Zn, L2-Zn, and L3-Zn). Comprehensive characterization of all compounds was achieved using various analytical techniques, including 1D and 2D NMR spectroscopy, ATR-FTIR spectroscopy, mass spectrometry (ESI+), elemental analysis and UV-Vis spectroscopy. The in vitro cytotoxic activity of both, ligands and complexes were evaluated on three human cancer cell lines (U-251, MCF-7, and SK-LU-1). Compared to conventional curcumin, these compounds demonstrated improved antiproliferative potential. Additionally, a wound healing assay was conducted to assess their antimigration properties. The obtained results suggest that these modifications to the curcumin structure represent a promising approach for developing therapeutic agents with enhanced cytotoxic properties.

本文介绍了三种新型姜黄素衍生物的合成过程,它们具有不同大小的氮杂冠醚大环(氮杂-12-冠醚-4、氮杂-15-冠醚-5 和氮杂-18-冠醚-6)。这些偶氮冠醚大环的加入大大提高了它们的水溶性,使它们成为完全溶于水环境的姜黄素衍生物的开创性实例。这些姜黄素配体(L1、L2 和 L3)随后与醋酸锌反应,生成配位金属配合物(L1-Zn、L2-Zn 和 L3-Zn)。利用各种分析技术,包括一维和二维核磁共振光谱、ATR-傅立叶变换红外光谱、质谱(ESI+)、元素分析和紫外-可见光谱,对所有化合物进行了综合表征。研究人员评估了配体和复合物对三种人类癌细胞株(U-251、MCF-7 和 SK-LU-1)的体外细胞毒性活性。与传统姜黄素相比,这些化合物的抗增殖潜力得到了提高。此外,还进行了伤口愈合试验,以评估它们的抗迁移特性。研究结果表明,对姜黄素结构的这些修饰是开发具有更强细胞毒性的治疗药物的一种很有前景的方法。
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引用次数: 0
Hydralazine and Hydrazine Derivatives: Properties, Applications, and Repositioning Potential. 肼和肼衍生物:特性、应用和重新定位的潜力。
IF 2.3 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-10-21 DOI: 10.1002/cbdv.202401561
Ivana Romão, Sônia Maria Costa Siqueira, Flávia Oliveira Monteiro da Silva Abreu, Hélcio Silva Dos Santos

The investigation of new drugs is slow and costly. Drug repositioning, like with Hydralazine (HDZ), an old antihypertensive, can accelerate the process. HDZ and its hydrazonic derivatives exhibit diverse biological activities, promising for new drugs. This review explores HDZ's repositioning potential and its derivatives' applications in various biological activities. It identified 70 relevant articles through database searches. HDZ shows potential in neurology, oncology, nephrology, and gynecology, with clinical trials up to Phase III. Hydralazine-valproate, marketed in Mexico, proves effective in combination with chemotherapy. Hydrazonic derivatives offer broad applications in medicine. Studying their structure-activity relationship can enhance efficacy. This review summarizes their properties and pharmacological activities succinctly.

研究新药既缓慢又昂贵。药物的重新定位(如老式降压药 Hydralazine (HDZ))可以加快这一进程。HDZ 及其肼基衍生物具有多种生物活性,有望成为新药。本综述探讨了 HDZ 的重新定位潜力及其衍生物在各种生物活性中的应用。通过数据库搜索,共找到 70 篇相关文章。HDZ 在神经病学、肿瘤学、肾病学和妇科方面显示出潜力,临床试验已进入第三阶段。在墨西哥上市的丙戊酸肼在与化疗结合使用时效果显著。肼基衍生物在医学领域有着广泛的应用。研究它们的结构-活性关系可以提高疗效。本综述简明扼要地总结了它们的特性和药理活性。
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引用次数: 0
In Vitro Antioxidant and Antifungal Activities of Extracts from Ocimum basilicum Leaves Validated by Molecular Docking and ADMET Analysis. 通过分子对接和 ADMET 分析验证欧加姆罗勒草叶提取物的体外抗氧化和抗真菌活性。
IF 2.3 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-10-21 DOI: 10.1002/cbdv.202401969
Neha Vijay, Mohamad Taleuzzaman, Sharwan Hudda, Nisha Choudhary

The aim of study is to investigate the various mechanism-based antioxidant and anti-fungal properties of a hydroalcoholic extract of Ocimum basilicum L leaves. Additionally, conduct molecular docking to simultaneously validate in vitro activities. Also, perform ADMET analysis to know pharmacokinetic properties and its toxicity for its safety. Prior extract's qualitative analysis has been performed to identify the bioactive compounds by phytochemical tests and GC-MS analysis. Different mechanism-based in vitro antioxidant methods are studied; in different methods, different IC50 values have come, which revealed the extract's antioxidant potentials. The antifungal potential of the extract has been observed by performing a modified poison food assay and a time-killing curve assay. In silico analysis with the human peroxiredoxin 5 enzyme (PDB ID: 1HD2) and secreted aspartic proteinase (PDB ID: 2QZX), which predict extract biological activity, has shown promising results of Ocimum basilicum L extract. In silico findings confirm the in vitro experimental outcome of the extract. The different IC50 values of extracts in different mechanisms indicate their therapeutic potential, and that encourages further research in formulation development. The time-killing assay method gives information about a dynamic interaction between extract and microbial strain. Concentration-dependent antifungal studies have significance in formulation development for dose determination.

本研究的目的是研究一种水醇提取物(Ocimum basilicum L leaves)的各种基于机理的抗氧化和抗真菌特性。此外,进行分子对接,同时验证体外活性。同时,进行 ADMET 分析,了解药代动力学特性及其毒性,以确保其安全性。在对提取物进行定性分析之前,已通过植物化学测试和气相色谱-质谱分析确定了生物活性化合物。研究了不同机理的体外抗氧化方法;在不同的方法中,IC50 值不同,这揭示了提取物的抗氧化潜力。通过改良毒食试验和时间杀灭曲线试验,观察了提取物的抗真菌潜力。利用预测提取物生物活性的人过氧化还原酶 5(PDB ID:1HD2)和分泌型天冬氨酸蛋白酶(PDB ID:2QZX)进行的硅学分析表明,欧加木罗勒提取物具有良好的生物活性。硅学研究结果证实了该提取物的体外实验结果。提取物在不同机理中的 IC50 值不同,这表明它们具有治疗潜力,从而促进了制剂开发方面的进一步研究。时间杀灭测定法提供了提取物与微生物菌株之间动态相互作用的信息。浓度依赖性抗真菌研究对配方开发中的剂量确定具有重要意义。
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