T-graphene and its boron nitride analogue as versatile drug delivery systems

In recent years, drug delivery systems based on nanostructures have become some of the most interesting to be studied. In the present work, we have explored a new allotrope of carbon, which is tetragonal, known as T-graphene (TG) and its boron nitride analogue (TBN) as versatile drug delivery systems. The purpose of the present work is to study the interaction of TG and TBN nanosheets with 5-fluorouracil (F), 6-thioguanine (T) and 6-mercaptopurine (M) anticancer drugs using the density functional theory (DFT). We found that the higher value of adsorption energies (more negative) in the solvent phase reveals that the TG and TBN nanosheets can improve their solubility and change their interaction with the drugs in the aqueous phase. Also, our ultraviolet–visible analysis presents that the electronic spectra of the drug–nanosheet complexes show a red shift toward higher wavelengths (lower energies). To go further and gain insight into the binding features of considered systems with studied drugs, the Atoms in Molecules analysis was performed. Our results determine the electrostatic features of the drug–nanosheets bonding. Consequently, the results demonstrated that the TG and TBN could be used as potential carriers for the delivery of anticancer drugs.

     

T型石墨烯及其衍生物的结构与电子特性

采用基于密度泛函理论的第一原理方法研究了T型石墨烯及其衍生物-n(n=1—5)的结构稳定性和电子结构性质.T型石墨烯是一种拥有四角形环的二维碳材料同素异构体,通过改变连接四角形环的碳链上的碳原子个数n,可以得到一系列的sp-sp~2杂化结构,称其为T型石墨烯衍生物-n.计算结果表明:这些材料的结构稳定性、化学键类型和电子结构性质都依存于n的奇偶性.其中T型石墨烯(n=0)的结构最稳定,并形成一个由8个碳原子构成的大环.声子谱计算的结果表明,n为偶数时的体系具有动力学稳定性,而n为奇数时的体系则是不稳定的.n为偶数时体系四角形环之间的碳链上的化学键呈单、三键交叉排列,体系显示为金属性特征,且随着n的增大,体系的金属性加强.n为奇数时体系四角形环之间的碳链上的化学键则为双键连续排列,体系呈金属性且具有磁性(n=1除外).研究表明该系列材料作为一种新的二维碳材料同素异构体,具有独特的结构和丰富的电子结构特性,很可能在纳米器件中得到广泛应用.