A novel formulation of veggies with potent liver detoxifying activity.

Q4 Pharmacology, Toxicology and Pharmaceutics International Journal of Computational Biology and Drug Design Pub Date : 2015-01-01 Epub Date: 2015-04-13 DOI:10.1504/IJCBDD.2015.068792
Mohit M Jain, Nirmala Kumari, Geeta Rai
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引用次数: 0

Abstract

LXR (encoded by NR1H2 and 3) and FXR (known as bile acid receptor) encoded by NR1H4 (nuclear receptor subfamily 1, group H and member 4) are nuclear receptors in humans and are important regulators of bile acid production, cholesterol, fatty acid and glucose homeostasis hence responsible for liver detoxification. Several strategies for drug design with numerous ligands for this target have failed owing to the inability of the ligand to access the target/receptor or their early metabolisation. In this work, we have evaluated FXR and LXR structure bound with agonist and compared the binding energy affinity of active ligands present in live green-real veggies with reference drugs (ligands) present in the market. A high throughput screening combined with molecular docking, absorption, distribution, metabolism, excretion and toxicity (ADMET) predictions, log P values and percentage of human oral absorption value led to the identification of two compounds present in live green-real veggies with strong potential for liver detoxification.

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一种新型的蔬菜配方,具有强大的肝脏排毒活性。
LXR(由NR1H2和3编码)和FXR(称为胆汁酸受体)由NR1H4(核受体亚家族1,H族和成员4)编码,是人类的核受体,是胆汁酸生成、胆固醇、脂肪酸和葡萄糖稳态的重要调节因子,因此负责肝脏解毒。由于配体无法进入靶标/受体或其早期代谢,针对该靶标的多种配体药物设计策略失败。在这项工作中,我们评估了FXR和LXR与激动剂结合的结构,并比较了活的绿色蔬菜中存在的活性配体与市场上存在的参考药物(配体)的结合能亲和力。高通量筛选结合分子对接、吸收、分布、代谢、排泄和毒性(ADMET)预测、对数P值和人体口服吸收值百分比,鉴定出两种存在于活体绿色蔬菜中的化合物,具有很强的肝脏解毒潜力。
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来源期刊
International Journal of Computational Biology and Drug Design
International Journal of Computational Biology and Drug Design Pharmacology, Toxicology and Pharmaceutics-Drug Discovery
CiteScore
1.00
自引率
0.00%
发文量
8
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