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A Molecular Dynamics Study Proposing the Existence of Structural Interaction Between Cancer Cell Receptor and RNA Aptamer
Journal of Inorganic and Organometallic Polymers and Materials ( IF 4 ) Pub Date : 2020-09-09 , DOI: 10.1007/s10904-020-01740-1
Mohaddeseh Habibzadeh Mashatooki , Jaber Jahanbin Sardroodi

Abstract

The (1 1 0) facet of TiO2 nanosheet was used as drug carrier to deliver the RNA aptamer using molecular dynamics simulation. The molecular simulations had been performed using NAMD. We have measured energetic and structural parameters. The centre of mass of receptor and aptamer, the RMSF, RMSD and DSSP of protein and the attractive forces were computed. We had considered the water molecules effect along the adsorption. Results show that aptamer can interact with receptor in the absence and also presence of TiO2 nanosheet. Besides, the superior interaction between receptor and aptamer was observed when aptamer detached from nanosheet.

Graphic Abstract



中文翻译:

分子动力学研究提出癌细胞受体和RNA适体之间存在结构相互作用

摘要

使用分子动力学模拟,将TiO 2纳米片的(1 1 0)面用作药物载体以递送RNA适体。使用NAMD进行了分子模拟。我们已经测量了能量和结构参数。计算受体和适体的质心,蛋白质的RMSF,RMSD和DSSP以及吸引力。我们已经考虑了水分子在吸附过程中的作用。结果表明,在不存在TiO 2纳米片的情况下,适体也可以与受体相互作用。此外,当适体从纳米片上脱离时,观察到受体与适体之间的优异相互作用。

图形摘要

更新日期:2020-09-10
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