Abstract

One of the main causes worldwide is cancer. One of the important approaches to cancer treatment is the use of chemotherapy drugs but nowadays, the use of smart drugs by researchers is being used to treat cancer. The most important carrier of drug delivery to cells is the use of carbon nanotubes. In this research, the possibility of formation of interactions between carbon nanotube and Gemcitabine anticancer drug is investigated with M06/6-311G level. The results obtained by M06/6-311G level indicate adsorption of the drug into nanotubes is physical. The obtained interaction energy and obtained bonding energy values with standard method were corrected by basis set superposition error (BSSE) on the same level of theory. The binding energy in the solvent phase is lower than the gas phase. Hence, the stability of the studied reaction increases in solvent phase with regard to the gas phase. The NBO analysis shows which the transfer electron can occur from the lone pair of Nitrogen (donor atom) in the Gemcitabine to the \( \sigma^{ * } \) orbital of the carbon atoms (acceptor atoms) in single-walled carbon nanotube. As well as the data of the atoms in a molecule (AIM) theory showed which the N₁₇–C₆₁ bond is a partial covalent bond.

Graphic abstract

中文翻译：

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碳纳米管与吉西他滨抗癌药相互作用的热力学研究：DFT计算

摘要

世界范围内的主要原因之一是癌症。治疗癌症的重要方法之一是化学疗法药物的使用，但如今，研究人员使用智能药物来治疗癌症。药物向细胞输送的最重要载体是碳纳米管的使用。在这项研究中，以M06 / 6-311G水平研究了碳纳米管与吉西他滨抗癌药物之间相互作用的可能性。通过M06 / 6-311G水平获得的结果表明药物在纳米管中的吸附是物理的。在相同的理论水平上，通过基集叠加误差（BSSE）校正了使用标准方法获得的相互作用能和键合能值。溶剂相中的结合能低于气相。因此，相对于气相，溶剂相中所研究反应的稳定性增加。NBO分析表明，转移电子可以从吉西他滨中的孤对氮（供体原子）发生到\（\西格玛^ {*} \）轨道在单壁碳纳米管中的碳原子数（受主原子）的。分子中的原子数据（AIM）理论表明，N ₁₇ -C ₆₁键是部分共价键。

图形摘要