| B/N掺杂对提高5FU在羟基化碳纳米管药物传送系统中稳定性的作用机制研究 |
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| 引用本文： | 孙文晶,冉茂飞,赵江浩.B/N掺杂对提高5FU在羟基化碳纳米管药物传送系统中稳定性的作用机制研究[J].西南民族大学学报(自然科学版),2017,43(4):372-377. |
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| 作者姓名： | 孙文晶 冉茂飞 赵江浩 |
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| 作者单位： | 西南民族大学化学与环境保护工程学院 |
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| 基金项目： | 西南民族大学中央高校基本科研业务费专项资金资助(2016NZYQN20)， |
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| 摘 要： | 采用密度泛函方法计算了药物小分子5-氟尿嘧啶(5FU)在羟基化碳纳米管表面(CNTOH),N掺杂羟基化碳纳米管表面(NNTOH)以及在B掺杂碳纳米管(BNTOH)表面的吸附作用.结果显示,5FU在碳管上的吸附作用主要通过与碳管表面的羟基发生氢键作用.而氢键的强度和数量是决定配合物稳定性的关键因素.对碳管掺杂后,碳管的化学活性提高,有效提高了5FU在碳管上的吸附强度.因而,采用掺杂和引入基团的方法共同改性碳纳米管是有效提高碳纳米管基药物传送系统稳定性的有效途径.
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| 关 键 词： | 掺杂 羟基化碳纳米管 密度泛函 5-氟尿嘧啶 |
| 收稿时间： | 2017/6/12 0:00:00 |
| 修稿时间： | 2017/6/19 0:00:00 |
The enhanced stability of the 5FU-CNT based DDS system by doping hydroxylated CNT with N and B atom |
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| Institution: | College of Chemistry Environment Protection Engineering,Southwest University for Nationalities,Chengdu |
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| Abstract: | In this work, we used the density functional theory (DFT) methods to calculate the adsorption behavior of 5FU on hydroxylated CNT (CNTOH), N doped hydroxylated CNT (NNTOH) and B doped hydroxylated CNT (BNTOH).It was found that the adsorption of 5FU on CNTOH was created by the formation of hydrogen bonds between CNTOH and 5FU. The strength and the numbers of hydrogen bonds were the key factor that determining the stability of the complex. After doping the CNT with N and B atoms, the chemical activities were obviously enhanced, and thus, improved the adsorption energy of 5FU on CNTOH. Therefore, both doping and introducing could improve the stability of drug on CNT based drug delivery system (DDS) |
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| Keywords: | Dope hydroxylated CNT density functional theory 5FU |
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