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Curcumin analogs as the inhibitors of TLR4 pathway in inflammation and their drug like potentialities: a computer-based study
Journal of Receptors and Signal Transduction ( IF 2.8 ) Pub Date : 2020-03-30 , DOI: 10.1080/10799893.2020.1742741
Md Asad Ullah 1 , Fatema Tuz Johora 1 , Bishajit Sarkar 1 , Yusha Araf 2 , Md Hasanur Rahman 3
Affiliation  

Abstract Toll-like receptor 4 (TLR4) pathway is one of the major pathways that mediate the inflammation in human body. There are different anti-inflammatory drugs available in the market which specifically act on different signaling proteins of TLR4 pathway but they do have few side effects and other limitations for intended use in human body. In this study, Curcumin and its different analogs have been analyzed as the inhibitors of signaling proteins, i.e. Cycloxygenase-2 (COX-2), inhibitor of kappaβ kinase (IKK) and TANK binding kinase-1 (TBK-1) of TLR4 pathway using different computational tools. Initially, three compounds were selected for respective target based on free binding energy among which different compounds were reported to have better binding affinity than commercially available drug (control). Upon continuous computational exploration with induced fit docking (IFD), 6-Gingerol, Yakuchinone A and Yakuchinone B were identified as the best inhibitors of COX-2, IKK, and TBK-1 respectively. Then their drug-like potentialities were analyzed in different experiments where they were also predicted to perform well. Hopefully, this study will uphold the efforts of researchers to identify anti-inflammatory drugs from natural sources.

中文翻译:

姜黄素类似物作为炎症中 TLR4 通路的抑制剂及其类似药物的潜力:一项基于计算机的研究

摘要 Toll样受体4(TLR4)通路是介导人体内炎症的主要通路之一。市场上有不同的抗炎药,它们专门作用于 TLR4 通路的不同信号蛋白,但它们确实几乎没有副作用和其他限制,可用于人体。在本研究中,姜黄素及其不同类似物已被分析为信号蛋白抑制剂,即 TLR4 通路的环加氧酶-2 (COX-2)、κβ 激酶 (IKK) 和 TANK 结合激酶-1 (TBK-1) 的抑制剂使用不同的计算工具。最初,根据自由结合能为各自的目标选择了三种化合物,据报道,其中不同的化合物比市售药物(对照)具有更好的结合亲和力。通过诱导拟合对接 (IFD) 的连续计算探索,6-姜酚、药草酮 A 和药草酮 B 分别被确定为 COX-2、IKK 和 TBK-1 的最佳抑制剂。然后在不同的实验中分析了它们的类药物潜力,并预测它们表现良好。希望这项研究能够支持研究人员从天然来源中识别抗炎药物的努力。
更新日期:2020-03-30
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