| 引用本文: | 齐燕姣,陆会宁,金能智.血清白蛋白与抗肿瘤药物莪术醇的相互作用关系[J].生物信息学,2017,15(1):59-68. |
| QI Yanjiao,LU Huining,JIN Nengzhi.Interaction analysis of the curcumol and homo sapiens serum albumin[J].Chinese Journal of Bioinformatics,2017,15(1):59-68. |
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| 摘要: |
| 莪术醇是近年来发现的重要的新的抗肿瘤中药单体之一。分析莪术醇与转运蛋白—血清白蛋白之间的相互作用能够帮助研究者更好的理解药物的作用机制。本文通过用多序列分析、进化关系和分子对接技术等分析莪术醇与人血清白蛋白相互作用位点及其在其他亲缘关系较近的物种中的特点。结果表明,莪术醇与人血清白蛋白相互作用的结合位点II和III处周围几乎都是疏水性的氨基酸,分子间的疏水作用起着很重要的作用,其最低结合能分别是-7.22 Kcal/mol和-8.34 Kcal/mol。莪术醇与人血清白蛋白之间的作用位点在其他亲缘关系较近的狼(Canis lupus)、绵羊(Ovine)、牦牛(Bos mutus)、家牛(Bos Taurus)物种中都较为保守,少数有变化的氨基酸基本是在极性相同的氨基酸之间发生的。与分子相互作用前的结构相比,莪术醇中的羟基的结构在活性位点处发生了最明显的变化。 |
| 关键词: 莪术醇 血清白蛋白 相互作用 序列比对 亲缘关系 |
| DOI：10.3969/j.issn.1672-5565.2017.01.201608002 |
| 分类号:R730.3 |
| 文献标识码:A |
| 基金项目: |
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| Interaction analysis of the curcumol and homo sapiens serum albumin |
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QI Yanjiao1, LU Huining2, JIN Nengzhi3
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(1. Department of Chemical Engineering, Northwest University for Nationalities, Lanzhou 730124, China; 2. Department of Life Sciences and Biological Engineering, Northwest University for Nationalities, Lanzhou 730124, China; 3. Gansu Province Computing Center, Lanzhou 730000, China)
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| Abstract: |
| Recently, curcumol is one of the important new anti-tumor traditional Chinese medicine monomer. It can help us to better understand the mechanism of drugs action by analyzing the interaction between curcumol and transporter-serum albumin. In this paper, we analyzed the molecular interaction between curcumol and human serum albumin, as well as the characteristics in other closely related species by using multiple sequence analysis, evolutionary relationship and molecular docking technique. The results showed that the active sites II and III between curcumol and human serum albumins are surrounded by hydrophobic amino acids, which suggested that intermolecular hydrophobic interaction plays a very important role. Their lowest binding energies are -7.22 kcal/mol and -8.34 kcal/mol, respectively. Most of the amino acids in the active sites are conservative in other close genetic species, such as Canis lupus, Ovine, Bos mutusand Bos Taurus. It is noticed that few changes occurred between the amino acids with identical polarity. The conformation of the hydroxyl group in curcumol has the most obvious variation in the active site compared with the optimal structure. |
| Key words: Curcumol Serum albumin Interaction Sequence alignment Phylogenetic relationships |
