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Correction. 更正。
IF 5.6 2区 医学 Q1 Pharmacology, Toxicology and Pharmaceutics Pub Date : 2024-12-01 Epub Date: 2023-12-21 DOI: 10.1080/14756366.2023.2297117
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引用次数: 0
Targeting the glutamine-arginine-proline metabolism axis in cancer. 针对癌症中的谷氨酰胺-精氨酸-脯氨酸代谢轴。
IF 5.6 2区 医学 Q1 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-12-01 Epub Date: 2024-07-25 DOI: 10.1080/14756366.2024.2367129
Di Wang, Jiang-Jie Duan, Yu-Feng Guo, Jun-Jie Chen, Tian-Qing Chen, Jun Wang, Shi-Cang Yu

Metabolic abnormalities are an important feature of tumours. The glutamine-arginine-proline axis is an important node of cancer metabolism and plays a major role in amino acid metabolism. This axis also acts as a scaffold for the synthesis of other nonessential amino acids and essential metabolites. In this paper, we briefly review (1) the glutamine addiction exhibited by tumour cells with accelerated glutamine transport and metabolism; (2) the methods regulating extracellular glutamine entry, intracellular glutamine synthesis and the fate of intracellular glutamine; (3) the glutamine, proline and arginine metabolic pathways and their interaction; and (4) the research progress in tumour therapy targeting the glutamine-arginine-proline metabolic system, with a focus on summarising the therapeutic research progress of strategies targeting of one of the key enzymes of this metabolic system, P5CS (ALDH18A1). This review provides a new basis for treatments targeting the metabolic characteristics of tumours.

代谢异常是肿瘤的一个重要特征。谷氨酰胺-精氨酸-脯氨酸轴是癌症代谢的重要节点,在氨基酸代谢中发挥着重要作用。该轴也是合成其他非必需氨基酸和必需代谢物的支架。在本文中,我们简要回顾了:(1)肿瘤细胞对谷氨酰胺上瘾,谷氨酰胺转运和代谢加速;(2)细胞外谷氨酰胺进入、细胞内谷氨酰胺合成和细胞内谷氨酰胺去向的调控方法;(3) 谷氨酰胺、脯氨酸和精氨酸代谢途径及其相互作用;以及 (4) 针对谷氨酰胺-精氨酸-脯氨酸代谢系统的肿瘤治疗研究进展,重点总结针对该代谢系统的关键酶之一 P5CS(ALDH18A1)的治疗研究进展。这篇综述为针对肿瘤代谢特征的治疗提供了新的依据。
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引用次数: 0
Design, synthesis, and apoptotic antiproliferative action of new 1,2,3-triazole/1,2,4-oxadiazole hybrids as dual EGFR/VEGFR-2 inhibitors. 新型 1,2,3-三唑/1,2,4-恶二唑混合物作为表皮生长因子受体/表皮生长因子受体-2 双重抑制剂的设计、合成和凋亡抗增殖作用。
IF 5.6 2区 医学 Q1 Pharmacology, Toxicology and Pharmaceutics Pub Date : 2024-12-01 Epub Date: 2024-02-07 DOI: 10.1080/14756366.2024.2305856
Mohamed A Mahmoud, Anber F Mohammed, Ola I A Salem, Tahani Mazyad Almutairi, Stefan Bräse, Bahaa G M Youssif

A novel series of 1,2,3-triazole/1,2,4-oxadiazole hybrids (7a-o) was developed as dual inhibitors of EGFR/VEGFR-2. Compounds 7a-o were evaluated as antiproliferative agents with Erlotinib as the reference drug. Results demonstrated that most of the tested compounds showed significant antiproliferative action with GI50 values ranging from 28 to 104 nM, compared to Erlotinib (GI50 = 33 nM), and compounds 7i-m were the most potent. Compounds 7h, 7i, 7j, 7k, and 7l were evaluated as dual EGFR/VEGFR-2 inhibitors. These in vitro experiments demonstrated that compounds 7j, 7k, and 7l are potent antiproliferative agents that may operate as dual EGFR/VEGFR-2 inhibitors. Compounds 7j, 7k, and 7l were evaluated for their apoptotic potential activity, where findings indicated that compounds 7j, 7k, and 7l promote apoptosis by activating caspase-3, 8, and Bax and down-regulating the anti-apoptotic Bcl-2. Molecular docking simulations show the binding mode of the most active antiproliferative compounds within EGFR and VEGFR-2 active sites.

作为表皮生长因子受体(EGFR)/表皮生长因子受体(VEGFR)-2 的双重抑制剂,我们开发了一系列新型 1,2,3-三唑/1,2,4-噁二唑混合物(7a-o)。以厄洛替尼为参照药物,对 7a-o 化合物进行了抗增殖剂评估。结果表明,与厄洛替尼(GI50 = 33 nM)相比,大多数受试化合物显示出显著的抗增殖作用,GI50 值在 28 至 104 nM 之间,其中化合物 7i-m 的效力最强。化合物 7h、7i、7j、7k 和 7l 被评估为表皮生长因子受体/表皮生长因子受体-2 双重抑制剂。这些体外实验表明,化合物 7j、7k 和 7l 是强效的抗增殖剂,可作为表皮生长因子受体/表皮生长因子受体-2 的双重抑制剂。对化合物 7j、7k 和 7l 的凋亡潜在活性进行了评估,结果表明,化合物 7j、7k 和 7l 通过激活 caspase-3、8 和 Bax 以及下调抗凋亡的 Bcl-2 来促进细胞凋亡。分子对接模拟显示了最具活性的抗增殖化合物与表皮生长因子受体和血管内皮生长因子受体-2活性位点的结合模式。
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引用次数: 0
Dihydroartemisinin enhances the anti-tumour effect of photodynamic therapy by targeting PKM2-mediated glycolysis in oesophageal cancer cell. 双氢青蒿素通过靶向 PKM2 介导的食道癌细胞糖酵解增强光动力疗法的抗肿瘤效果
IF 5.6 2区 医学 Q1 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-12-01 Epub Date: 2023-12-18 DOI: 10.1080/14756366.2023.2296695
Mengru Jin, Luyao Shi, Li Wang, Dingyuan Zhang, Yanjing Li

Photodynamic therapy (PDT) has been demonstrated to provide immediate relief of oesophageal cancer patients' re-obstruction and extend their lifespan. However, tumour regrowth may occur after PDT due to enhanced aerobic glycolysis. Previous research has confirmed the inhibitory effect of Dihydroartemisinin (DHA) on aerobic glycolysis. Therefore, the current study intends to investigate the function and molecular mechanism of DHA targeting tumour cell aerobic glycolysis in synergia PDT. The combined treatment significantly suppressed glycolysis in vitro and in vivo compared to either monotherapy. Exploration of the mechanism through corresponding experiments revealed that pyruvate kinase M2 (PKM2) was downregulated in treated cells, whereas overexpression of PKM2 nullified the inhibitory effects of DHA and PDT. This study proposes a novel therapeutic strategy for oesophageal cancer through DHA-synergized PDT treatment, targeting inhibit PKM2 to reduce tumour cell proliferation and metastasis.

光动力疗法(PDT)已被证明能立即缓解食道癌患者的再梗阻,并延长他们的寿命。然而,由于有氧糖酵解作用增强,光动力疗法后可能会导致肿瘤再生。先前的研究证实了双氢青蒿素(DHA)对有氧糖酵解的抑制作用。因此,本研究旨在探讨 DHA 在协同 PDT 中靶向肿瘤细胞有氧糖酵解的功能和分子机制。与单一疗法相比,联合疗法能明显抑制体外和体内糖酵解。通过相应的实验探索其机制发现,丙酮酸激酶M2(PKM2)在治疗细胞中下调,而过表达PKM2则使DHA和PDT的抑制作用无效。本研究提出了一种新的食道癌治疗策略,即通过DHA协同PDT治疗,以抑制PKM2为靶点,减少肿瘤细胞的增殖和转移。
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引用次数: 0
Discovery of natural anthraquinones as potent inhibitors against pancreatic lipase: structure-activity relationships and inhibitory mechanism. 发现可作为胰脂肪酶强效抑制剂的天然蒽醌类化合物:结构-活性关系和抑制机制。
IF 5.6 2区 医学 Q1 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-12-01 Epub Date: 2024-09-02 DOI: 10.1080/14756366.2024.2398561
Zi-Qiang Chen, Wen-Yao He, Si-Yuan Yang, Hong-Hong Ma, Jing Zhou, Hao Li, Ya-Di Zhu, Xing-Kai Qian, Li-Wei Zou

Obesity is acknowledged as a significant risk factor for various metabolic diseases, and the inhibition of human pancreatic lipase (hPL) can impede lipid digestion and absorption, thereby offering potential benefits for obesity treatment. Anthraquinones is a kind of natural and synthetic compounds with wide application. In this study, the inhibitory effects of 31 anthraquinones on hPL were evaluated. The data shows that AQ7, AQ26, and AQ27 demonstrated significant inhibitory activity against hPL, and exhibited selectivity towards other known serine hydrolases. Then the structure-activity relationship between anthraquinones and hPL was further analysed. AQ7 was found to be a mixed inhibition of hPL through inhibition kinetics, while AQ26 and AQ27 were effective non-competitive inhibition of hPL. Molecular docking data revealed that AQ7, AQ26, and AQ27 all could associate with the site of hPL. Developing hPL inhibitors for obesity prevention and treatment could be simplified with this novel and promising lead compound.

肥胖被认为是各种代谢性疾病的重要危险因素,而抑制人胰脂肪酶(hPL)可以阻碍脂质的消化和吸收,从而为肥胖症的治疗提供潜在的益处。蒽醌类化合物是一种应用广泛的天然及合成化合物。本研究评估了 31 种蒽醌类化合物对 hPL 的抑制作用。数据显示,AQ7、AQ26 和 AQ27 对 hPL 具有显著的抑制活性,并对其他已知的丝氨酸水解酶具有选择性。然后进一步分析了蒽醌类化合物与 hPL 之间的结构-活性关系。通过抑制动力学发现,AQ7 对 hPL 具有混合抑制作用,而 AQ26 和 AQ27 则对 hPL 具有有效的非竞争性抑制作用。分子对接数据显示,AQ7、AQ26 和 AQ27 都能与 hPL 的位点结合。有了这种新颖而有前景的先导化合物,开发用于肥胖症预防和治疗的 hPL 抑制剂就变得简单易行了。
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引用次数: 0
Exploring of N-phthalimide-linked 1,2,3-triazole analogues with promising -anti-SARS-CoV-2 activity: synthesis, biological screening, and molecular modelling studies. 探索具有良好抗 SARS-CoV-2 活性的 N-邻苯二甲酰亚胺连接的 1,2,3-三唑类似物:合成、生物筛选和分子建模研究。
IF 5.6 2区 医学 Q1 Pharmacology, Toxicology and Pharmaceutics Pub Date : 2024-12-01 Epub Date: 2024-06-07 DOI: 10.1080/14756366.2024.2351861
Ateyatallah Aljuhani, Mosa Alsehli, Mohamed A Seleem, Shaya Y Alraqa, Hany E A Ahmed, Nadjet Rezki, Mohamed R Aouad

In this study, a library of phthalimide Schiff base linked to 1,4-disubstituted-1,2,3-triazoles was designed, synthesised, and characterised by different spectral analyses. All analogues have been introduced for in vitro assay of their antiviral activity against COVID-19 virus using Vero cell as incubator with different concentrations. The data revealed most of these derivatives showed potent cellular anti-COVID-19 activity and prevent viral growth by more than 90% at two different concentrations with no or weak cytotoxic effect on Vero cells. Furthermore, in vitro assay was done against this enzyme for all analogues and the results showed two of them have IC50 data by 90 µM inhibitory activity. An extensive molecular docking simulation was run to analyse their antiviral mechanism that found the proper non-covalent interaction within the Mpro protease enzyme. Finally, we profiled two reversible inhibitors, COOH and F substituted analogues that might be promising drug candidates for further development have been discovered.

本研究设计、合成了一个与 1,4-二取代-1,2,3-三唑相连的邻苯二甲酰亚胺席夫碱库,并通过不同的光谱分析对其进行了表征。以 Vero 细胞为培养基,对所有类似物进行了体外试验,检测它们对不同浓度 COVID-19 病毒的抗病毒活性。数据显示,这些衍生物中的大多数都具有很强的细胞抗 COVID-19 活性,在两种不同浓度下可阻止 90% 以上的病毒生长,对 Vero 细胞无细胞毒性或细胞毒性很弱。此外,还对所有类似物进行了针对该酶的体外检测,结果显示其中两种类似物的 IC50 数据为 90 µM 抑制活性。为了分析它们的抗病毒机理,我们进行了广泛的分子对接模拟,发现它们在 Mpro 蛋白酶内有适当的非共价相互作用。最后,我们还发现了两种可逆抑制剂,即 COOH 和 F 取代的类似物,它们可能是有希望进一步开发的候选药物。
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引用次数: 0
Crystal structure of dihydroneopterin aldolase from Mycobacterium tuberculosis associated with 8-mercaptoguanine, and development of novel S8-functionalized analogues as inhibitors: Synthesis, enzyme inhibition, in vitro toxicity and antitubercular activity. 与 8-巯基鸟嘌呤相关的结核分枝杆菌二氢蝶呤醛缩酶的晶体结构,以及作为抑制剂的新型 S8 功能化类似物的开发:合成、酶抑制、体外毒性和抗结核活性。
IF 5.6 2区 医学 Q1 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-12-01 Epub Date: 2024-08-14 DOI: 10.1080/14756366.2024.2388207
Alexia de Matos Czeczot, Mauro Neves Muniz, Marcia Alberton Perelló, Éverton Edésio Dinis Silva, Luís Fernando Saraiva Macedo Timmers, Andresa Berger, Laura Calle Gonzalez, Guilherme Arraché Gonçalves, Sidnei Moura, Pablo Machado, Cristiano Valim Bizarro, Luiz Augusto Basso

The crystallographic structure of the FolB enzyme from Mycobacterium tuberculosis (MtFolB), complexed with its inhibitor 8-mercaptoguanine (8-MG), was elucidated at a resolution of 1.95 Å. A novel series of S8-functionalized 8-MG derivatives were synthesised and evaluated as in vitro inhibitors of dihydroneopterin aldolase (DHNA, EC 4.1.2.25) activity of MtFolB. These compounds exhibited IC50 values in the submicromolar range. Evaluation of the activity for five compounds indicated their inhibition mode and inhibition constants. Molecular docking analyses were performed to determine the enzyme-inhibitor intermolecular interactions and ligand conformations upon complex formation. The inhibitory activities of all compounds against the M. tuberculosis H37Rv strain were evaluated. Compound 3e exhibited a minimum inhibitory concentration in the micromolar range. Finally, Compound 3e showed no apparent toxicity in both HepG2 and Vero cells. The findings presented herein will advance the quest for novel, specific inhibitors targeting MtFolB, an attractive molecular target for TB drug development.

研究人员阐明了结核分枝杆菌 FolB 酶(MtFolB)与其抑制剂 8-巯基鸟嘌呤(8-MG)复合物的晶体结构,其分辨率为 1.95 Å。合成了一系列新型 S8 功能化 8-MG 衍生物,并将其作为 MtFolB 的二氢酮蝶呤醛缩酶(DHNA,EC 4.1.2.25)活性的体外抑制剂进行了评估。这些化合物的 IC50 值在亚摩尔范围内。对五种化合物的活性评估表明了它们的抑制模式和抑制常数。通过分子对接分析确定了复合物形成时酶抑制剂分子间的相互作用和配体构象。评估了所有化合物对结核杆菌 H37Rv 株的抑制活性。化合物 3e 的最低抑制浓度在微摩尔范围内。最后,化合物 3e 对 HepG2 和 Vero 细胞均无明显毒性。本文介绍的研究结果将推动针对 MtFolB 的新型特异性抑制剂的开发,MtFolB 是结核病药物开发的一个极具吸引力的分子靶点。
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引用次数: 0
Bacillus lipopeptides inhibit lipase activity and promote 3T3-L1 preadipocyte differentiation. 芽孢杆菌脂肽抑制脂肪酶活性并促进 3T3-L1 前脂肪细胞分化
IF 5.6 2区 医学 Q1 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-12-01 Epub Date: 2024-10-21 DOI: 10.1080/14756366.2024.2417915
Meichun Chen, Deju Chen, Rongfeng Xiao, Xuefang Zheng, Bo Liu, Jieping Wang

Bacillus lipopeptides have been reported to display anti-obesity effects. In the present study, Lipopeptides from Bacillus velezensis FJAT-45028 that consisted of iturin, fengycin and surfactin were reported. The lipopeptides exhibited a strong lipase inhibition activity in a concentration-dependent manner with a half maximal inhibitory concentration of 0.012 mg/mL, and the inhibition mechanism and type were reversible and competitive, respectively. Results of CCK8 assay showed that 3T3-L1 preadipocyte cells were completely viable under treatment of 0.050-0.2 mg/mL lipopeptides for 24 or 48 h. It was found that the lipopeptides could increase lipid droplets in the differentiated 3T3-L1 adipocytes in tested concentration and suppress the expression of peroxisome proliferator-activated receptor gamma (PPARγ). These results indicated the potential anti-obesity mechanism of the tested lipopeptides might be to inhibit lipase activity but not to suppress lipid accumulation in the adipocytes. Moreover, the lipopeptides could elevate glucose utilisation by 14.43%-33.81% in the differentiated 3T3-L1 adipocytes.

据报道,芽孢杆菌脂肽具有抗肥胖作用。本研究报告了来自韦勒氏芽孢杆菌(Bacillus velezensis)FJAT-45028的脂肽,包括伊图灵(iturin)、芬吉霉素(fengycin)和表面活性素(surfactin)。这些脂肽具有很强的脂肪酶抑制活性,其半数最大抑制浓度为 0.012 mg/mL,抑制机制和类型分别为可逆性和竞争性。CCK8测定结果表明,在0.050-0.2 mg/mL脂肽处理24或48小时后,3T3-L1前脂肪细胞完全存活;在测试浓度下,脂肽可增加分化的3T3-L1脂肪细胞中的脂滴,并抑制过氧化物酶体增殖激活受体γ(PPARγ)的表达。这些结果表明,受试脂肽的潜在抗肥胖机制可能是抑制脂肪酶活性,而不是抑制脂肪细胞中的脂质积累。此外,这些脂肽还能使分化的 3T3-L1 脂肪细胞的葡萄糖利用率提高 14.43% 至 33.81%。
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引用次数: 0
Structure-guided discovery of novel dUTPase inhibitors with anti-Nocardia activity by computational design. 通过计算设计,在结构指导下发现具有抗诺卡氏菌活性的新型 dUTP 酶抑制剂。
IF 5.6 2区 医学 Q1 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-12-01 Epub Date: 2024-10-10 DOI: 10.1080/14756366.2024.2411573
Zhi-Zheng Wang, Jun Weng, Jing Qi, Xin-Xin Fu, Ban-Bin Xing, Yang Hu, Chun-Hsiang Huang, Chin-Yu Chen, Zigong Wei

The zoonosis caused by Nocardia is increasing seriously. But commonly used antibiotic drugs often lead to resistance. N. seriolae dUTPase (NsdUTPase) plays a key role in the proliferation of Nocardia, and was regarded as a potent drug target. However, there was little report about the NsdUTPase inhibitors. In this study, we discovered a series of novel NsdUTPase inhibitors to fight against Nocardia. The first crystal structure of NsdUTPase was released, and a structure-based computational design was performed. Compounds 4b and 12b exhibited promising activities towards NsdUTPase (IC50 = 0.99 μM and 0.7 μM). In addition, they showed satisfied anti-Nocardia activity (MIC value ranges from 0.5 to 2 mg/L) and low cytotoxicity, which were better than approved drugs oxytetracycline and florfenicol. Molecular modelling study indicated that hydrophobic interaction might be the main contribution for ligand binding. Our results suggested that NsdUTPase inhibitors might be a useful way to repress Nocardia.

由诺卡菌引起的人畜共患疾病日益严重。但常用的抗生素药物往往会导致耐药性。N. seriolae dUTPase(NsdUTPase)在诺卡氏菌的增殖过程中起着关键作用,被认为是一个有效的药物靶点。然而,有关 NsdUTPase 抑制剂的报道却很少。在这项研究中,我们发现了一系列新型 NsdUTPase 抑制剂来对抗诺卡氏菌。我们首次公布了 NsdUTPase 的晶体结构,并进行了基于结构的计算设计。化合物 4b 和 12b 对 NsdUTPase 具有良好的活性(IC50 = 0.99 μM 和 0.7 μM)。此外,它们还表现出满意的抗诺卡氏菌活性(MIC 值范围为 0.5 至 2 mg/L)和较低的细胞毒性,优于已批准的药物土霉素和氟苯尼考。分子建模研究表明,疏水作用可能是配体结合的主要原因。我们的研究结果表明,NsdUTP 酶抑制剂可能是抑制诺卡氏菌的有效方法。
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引用次数: 0
A multidisciplinary approach to the antioxidant and hepatoprotective activities of Arbutus pavarii Pampan fruit; in vitro and in Vivo biological evaluations, and in silico investigations. 采用多学科方法研究熊果的抗氧化和保肝活性;体外和体内生物评估以及硅学研究。
IF 5.6 2区 医学 Q1 Pharmacology, Toxicology and Pharmaceutics Pub Date : 2024-12-01 Epub Date: 2023-12-28 DOI: 10.1080/14756366.2023.2293639
Fatma A Elshibani, Abdullah D Alamami, Hamdoon A Mohammed, Rabab Ahmed Rasheed, Radwa M El Sabban, Mohamed A Yehia, Sherif S Abdel Mageed, Taghreed A Majrashi, Eslam B Elkaeed, Mahmoud A El Hassab, Wagdy M Eldehna, Mohamed K El-Ashrey

The Libyan Strawberry, Arbutus pavarii Pampan (ARB), is an endemic Jebel Akhdar plant used for traditional medicine. This study presents the antioxidant and hepatoprotective properties of ARB fruit-extract. ARB phytochemical analysis indicated the presence of 354.54 GAE and 36.2 RE of the phenolics and flavonoids. LC-MS analysis identified 35 compounds belonging to phenolic acids, procyanidins, and flavonoid glycosides. Gallic acid, procyanidin dimer B3, β-type procyanidin trimer C, and quercetin-3-O-glucoside were the major constituents of the plant extract. ARB administration to paracetamol (PAR)-intoxicated rats reduced serum ALT, AST, bilirubin, hepatic tissue MDA and proinflammatory markers; TNF-α and IL-6 with an increase in tissue GSH level and SOD activity. Histological and immunohistochemical studies revealed that ARB restored the liver histology and significantly reduced the tissue expression of caspase 3, IL-1B, and NF-KB in PAR-induced liver damage. Docking analysis disclosed good binding affinities of some compounds with XO, COX-1, 5-LOX, and PI3K.

利比亚草莓(Arbutus pavarii Pampan,简称 ARB)是杰贝勒阿克达尔地区特有的一种传统药用植物。本研究介绍了 ARB 果实提取物的抗氧化和保肝特性。ARB 植物化学分析表明,ARB 含有 354.54 GAE 和 36.2 RE 的酚类和黄酮类化合物。LC-MS 分析确定了 35 种属于酚酸类、原花青素类和黄酮苷类的化合物。没食子酸、原花青素二聚体 B3、β-型原花青素三聚体 C 和槲皮素-3-O-葡萄糖苷是植物提取物的主要成分。对乙酰氨基酚(PAR)中毒大鼠服用 ARB 可降低血清谷丙转氨酶、谷草转氨酶、胆红素、肝组织 MDA 和促炎症指标 TNF-α 和 IL-6,同时提高组织 GSH 水平和 SOD 活性。组织学和免疫组化研究显示,ARB 可恢复 PAR 诱导的肝损伤的肝组织学,并显著降低组织中 Caspase 3、IL-1B 和 NF-KB 的表达。对接分析表明,一些化合物与 XO、COX-1、5-LOX 和 PI3K 具有良好的结合亲和力。
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引用次数: 0
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Journal of Enzyme Inhibition and Medicinal Chemistry
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