Binding DB

  • 文章类型: Journal Article
    背景:药物研究越来越多地使用网络药理学(NP)来解决代谢综合征(MetS)等复杂疾病,以肥胖为特征,高血糖症,和血脂异常。单一作用药物不足以治疗MetS,其特征是一系列并发症,包括葡萄糖不耐受,高脂血症,线粒体功能障碍,和炎症。
    目的:使用网络药理学分析Chandraprabhavati,以评估其缓解MetS相关并发症的潜力。
    方法:与MetS相关的基因,炎症,和CPV组件的目标基因鉴定使用网络药理学工具,如DisgNET和BindingDB。随后用与MetS和炎症有关的基因对CPV靶基因进行定位以鉴定推定的潜在靶标。基因本体论,途径富集分析,和STRING数据库进行了进一步的探索。此外,使用Cytoscape3.9.1可视化药物-靶-蛋白相互作用网络。
    结果:结果表明,在CPV成分的225个靶基因中,33个重叠和19个非重叠基因可能是MetS的潜在靶标。同样,14个重叠和7个非重叠基因可能是炎症的潜在靶标。发现CPV生物活性靶基因通过途径分析揭示的几种途径参与脂质和胰岛素稳态。GO富集数据支持CPV在治疗MetS中的重要性;这可能是由于其影响与代谢有关的途径的潜力。ER压力,线粒体功能障碍,氧化应激,和炎症。
    结论:这些结果为开发针对MetS等复杂疾病的治疗和重新利用CPV提供了有希望的方法。
    BACKGROUND: Drug research is increasingly using Network Pharmacology (NP) to tackle complex conditions like Metabolic Syndrome (MetS), which is characterized by obesity, hyperglycemia, and dyslipidemia. Single-action drugs are inadequate to treat MetS, which is marked by a range of complications including glucose intolerance, hyperlipidemia, mitochondrial dysfunction, and inflammation.
    OBJECTIVE: To analyze Chandraprabha vati using Network Pharmacology to assess its potential in alleviating MetS-related complications.
    METHODS: The genes related to MetS, inflammation, and the target genes of the CPV components were identified using network pharmacology tools like DisgNET and BindingDB. Followed by mapping of the CPV target genes with the genes implicated in MetS and inflammation to identify putative potential targets. Gene ontology, pathway enrichment analysis, and STRING database were employed for further exploration. Furthermore, drug-target-protein interactions network were visualized using Cytoscape 3.9.1.
    RESULTS: The results showed that out of the 225 target genes of the CPV components, 33 overlapping and 19 non-overlapping genes could be potential targets for MetS. Similarly, 14 overlapping and 7 non-overlapping genes could be potential targets for inflammation. The CPV bioactives target genes were found to be involved in lipid and insulin homeostasis via several pathways revealed by the pathway analysis. The importance of CPV in treating MetS was supported by GO enrichment data; this could be due to its potential to influence pathways linked to metabolism, ER stress, mitochondrial dysfunction, oxidative stress, and inflammation.
    CONCLUSIONS: These results offer a promising approach to developing treatment and repurposing CPV for complex conditions such as MetS.
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  • 文章类型: Journal Article
    自从SARS-CoV-2流行以来,研究人员一直在研究解决多器官衰竭和恶性通货膨胀的方法,这是细胞因子风暴带来的。血管紧张素转换酶2(ACE2),SARS-CoV-2刺突糖蛋白的细胞受体,参与导致炎症过度的复杂分子过程。蛹虫草是一种传统的中药,用作免疫增强剂,它具有降低血糖水平的功效,开创性排放,和不孕症。在目前的研究中,我们使用网络药理学技术和基于结构的药物设计方法,探索了蛹虫草类固醇作为控制新冠肺炎细胞因子风暴愤怒的关键药物的潜力。最初针对炎症途径中涉及的靶标筛选了冬虫夏草中存在的类固醇。结果显示,在16种类固醇中,5可能通过靶向11种病理蛋白有效对抗17种炎症途径。在五种类固醇中,β-谷甾醇,胆量-5-en-3β-醇,3β,发现7α-二羟基胆酸-5-烯与凝血酶(F2)相互作用,据报道,一种重要的蛋白质可降低炎症介质的严重程度,并且发现Cholest-4-en-3-one靶向糖皮质激素受体(NR3C1).顶部对接的类固醇显示与两个目标的关键相互作用,在整个100ns的模拟周期中保留了关键的交互。这些化合物在水交换研究中也显示出高的结合自由能得分。根据获得的结果,目前的研究表明,使用冬虫夏草作为附加疗法,可以减少感染SARS-CoV-2的患者的炎症合并症的进展。由RamaswamyH.Sarma沟通。
    Since the SARS-CoV-2 epidemic, researchers have been working on figuring out ways to tackle multi-organ failure and hyperinflation, which are brought on by a cytokine storm. Angiotensin-converting enzyme 2 (ACE2), a SARS-CoV-2 spike glycoprotein\'s cellular receptor, is involved in complicated molecular processes that result in hyperinflammation. Cordyceps militaris is one of the traditional Chinese medicines that is used as an immune booster, and it has exhibited efficacy in lowering blood glucose levels, seminal emissions, and infertility. In the current study, we explored the potential of Cordyceps militaris steroids as key agents in managing the anger of cytokine storm in Covid-19 using network ethnopharmacological techniques and structure-based drug designing approaches. The steroids present in Cordyceps militaris were initially screened against the targets involved in inflammatory pathways. The results revealed that out of 16 steroids, 5 may be effective against 17 inflammatory pathways by targeting 11 pathological proteins. Among the five steroids, beta-sitosterol, Cholest-5-en-3β-ol, 3β, and 7α-Dihydroxycholest-5-ene were found to interact with thrombin (F2), an important protein reported to reduce the severity of inflammatory mediators and Cholest-4-en-3-one was found to target Glucocorticoid receptor (NR3C1). The top docked steroid displayed key interactions with both targets, which retained key interactions throughout the 100 ns simulation period. These compounds were also shown high binding free energy scores in water swap studies. Based on obtained results the current study suggests the use of Cordyceps militaris as an add-on therapy that may reduce the progression of inflammatory co-morbidities among patients infected with SARS-CoV-2.Communicated by Ramaswamy H. Sarma.
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