Pyrimethamine is an effective drug in the cancer cell treatment and is a dihydrofolate reductase inhibitor. In this work, the amount of drug loading up on CNT and its cytotoxicity effect upon MCF-7 cell lines was surveyed. The novel applications of some drugs and nanocarriers can induce the differentiation of adipose mesenchymal cells into nerve cells. Hence carbon nanotube-pyrimethamine was used to differentiate mesenchymal stem cells into the neural category, for the first time. The results of NSE and NFM gene expression level were evaluated using the real-time PCR. A detailed study on the interaction between pyrimethamine anticancer drug and (6, 0) zigzag single-walled carbon nanotube was performed by DFT/B3LYP and DFT/M06-2X with 6-31G* basis set calculations in gas phase and in solvent using the PCM. Different configurations of the adsorbed pyrimethamine onto the CNT surface were studied. Based on the results, the process of pyrimethamine adsorption on diff ;erent sites on the outer wall of the nanotube was exothermic and configurations were stable. The adsorption energy values indicated that the pyrimethamine molecule could be physically adsorbed on the external surface of the SWCNT. The QTAIM was used for characterizing the nature of the interactions between the pyrimethamine and the selected nanocarrier.

中文翻译：

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载有嘧啶胺的基于CNT的纳米载体用于脂肪间充质干细胞的分化和癌症治疗：计算和实验方法。

乙胺嘧啶是癌细胞治疗中的有效药物，并且是二氢叶酸还原酶抑制剂。在这项工作中，调查了药物在CNT上的负载量及其对MCF-7细胞系的细胞毒性作用。一些药物和纳米载体的新应用可以诱导脂肪间充质细胞分化为神经细胞。因此，碳纳米管-乙胺嘧啶首次用于将间充质干细胞区分为神经类别。使用实时PCR评估NSE和NFM基因表达水平的结果。使用DFT / B3LYP和DFT / M06-2X并在气相和溶剂中使用6-31G *基组计算对乙胺嘧啶抗癌药与（6，0）之字形单壁碳纳米管之间的相互作用进行了详细研究。 PCM。研究了吸附在表面的乙胺嘧啶的不同构型。根据结果​​，嘧啶胺在纳米管外壁不同部位的吸附过程是放热的，构型是稳定的。吸附能值表明，乙胺嘧啶分子可以物理吸附在SWCNT的外表面上。QTAIM用于表征乙胺嘧啶和所选纳米载体之间相互作用的性质。吸附能值表明，乙胺嘧啶分子可以物理吸附在SWCNT的外表面上。QTAIM用于表征乙胺嘧啶和所选纳米载体之间相互作用的性质。吸附能值表明，乙胺嘧啶分子可以物理吸附在SWCNT的外表面上。QTAIM用于表征乙胺嘧啶和所选纳米载体之间相互作用的性质。