In Silico Inhibition Studies of Jun-Fos-DNA Complex Formation by Curcumin Derivatives.

International Journal of Medicinal Chemistry Pub Date : 2012-01-01 Epub Date: 2012-12-06 DOI:10.1155/2012/316972
Anil Kumar, Utpal Bora
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引用次数: 7

Abstract

Activator protein-1 (AP1) is a transcription factor that consists of the Jun and Fos family proteins. It regulates gene expression in response to a variety of stimuli and controls cellular processes including proliferation, transformation, inflammation, and innate immune responses. AP1 binds specifically to 12-O-tetradecanoylphorbol-13-acetate (TPA) responsive element 5'-TGAG/CTCA-3' (AP1 site). It has been found constitutively active in breast, ovarian, cervical, and lung cancers. Numerous studies have shown that inhibition of AP1 could be a promising strategy for cancer therapeutic applications. The present in silico study provides insights into the inhibition of Jun-Fos-DNA complex formation by curcumin derivatives. These derivatives interact with the amino acid residues like Arg155 and Arg158 which play a key role in binding of Jun-Fos complex to DNA (AP1 site). Ala151, Ala275, Leu283, and Ile286 were the residues present at binding site which could contribute to hydrophobic contacts with inhibitor molecules. Curcumin sulphate was predicted to be the most potent inhibitor amongst all the natural curcumin derivatives docked.

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姜黄素衍生物对Jun-Fos-DNA复合物形成的硅抑制研究。
激活蛋白1 (Activator protein-1, AP1)是一种由Jun和Fos家族蛋白组成的转录因子。它调节基因表达以应对各种刺激,并控制细胞过程,包括增殖、转化、炎症和先天免疫反应。AP1特异结合12- o - tetradecanoylphorol -13-acetate (TPA)响应元件5'-TGAG/CTCA-3' (AP1位点)。它已被发现在乳腺癌、卵巢癌、宫颈癌和肺癌中具有组成性活性。大量研究表明,抑制AP1可能是一种很有前途的癌症治疗策略。目前的硅研究提供了姜黄素衍生物抑制Jun-Fos-DNA复合物形成的见解。这些衍生物与Arg155和Arg158等氨基酸残基相互作用,这些氨基酸残基在Jun-Fos复合物与DNA (AP1位点)的结合中起关键作用。Ala151、Ala275、Leu283和Ile286是存在于结合位点的残基,可以促进与抑制剂分子的疏水接触。硫酸姜黄素被认为是所有天然姜黄素衍生物中最有效的抑制剂。
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期刊介绍: International Journal of Medicinal Chemistry is a peer-reviewed, Open Access journal that publishes original research articles as well as review articles in all areas of chemistry associated with drug discovery, design, and synthesis. International Journal of Medicinal Chemistry is a peer-reviewed, Open Access journal that publishes original research articles as well as review articles in all areas of chemistry associated with drug discovery, design, and synthesis.
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