肝细胞核因子-1α受体配体的计算机辅助对接
In Silico Docking of HNF-1a Receptor Ligands.
作者信息
Sridhar Gumpeny Ramachandra, Nageswara Rao Padmanabhuni Venkata, Kaladhar Dowluru Svgk, Devi Tatavarthi Uma, Kumar Sali Veeresh
机构信息
Endocrine and Diabetes Centre, 15-12-15 Krishnanagar, Visakhapatnam 530 002, India.
出版信息
Adv Bioinformatics. 2012;2012:705435. doi: 10.1155/2012/705435. Epub 2012 Dec 19.
Background. HNF-1a is a transcription factor that regulates glucose metabolism by expression in various tissues. Aim. To dock potential ligands of HNF-1a using docking software in silico. Methods. We performed in silico studies using HNF-1a protein 2GYP·pdb and the following softwares: ISIS/Draw 2.5SP4, ARGUSLAB 4.0.1, and HEX5.1. Observations. The docking distances (in angstrom units: 1 angstrom unit (Å) = 0.1 nanometer or 1 × 10(-10) metres) with ligands in decreasing order are as follows: resveratrol (3.8 Å), aspirin (4.5 Å), stearic acid (4.9 Å), retinol (6.0 Å), nitrazepam (6.8 Å), ibuprofen (7.9 Å), azulfidine (9.0 Å), simvastatin (9.0 Å), elaidic acid (10.1 Å), and oleic acid (11.6 Å). Conclusion. HNF-1a domain interacted most closely with resveratrol and aspirin.
背景。肝细胞核因子-1α（HNF-1α）是一种转录因子，通过在各种组织中的表达来调节葡萄糖代谢。目的。使用计算机对接软件对接HNF-1α的潜在配体。方法。我们使用HNF-1α蛋白2GYP·pdb以及以下软件进行了计算机研究：ISIS/Draw 2.5SP4、ARGUSLAB 4.0.1和HEX5.1。观察结果。与配体的对接距离（以埃为单位：1埃（Å）= 0.1纳米或1×10⁻¹⁰米）从大到小依次如下：白藜芦醇（3.8 Å）、阿司匹林（4.5 Å）、硬脂酸（4.9 Å）、视黄醇（6.0 Å）、硝西泮（6.8 Å）、布洛芬（7.9 Å）、柳氮磺胺吡啶（9.0 Å）、辛伐他汀（9.0 Å）、反油酸（10.1 Å）和油酸（11.6 Å）。结论。HNF-1α结构域与白藜芦醇和阿司匹林的相互作用最为密切。
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