Fuzhou Technology and Business University, Fuzhou, 350715, Fujian, China.
Indian Institute of Science, Bangalore, Karnataka, 560012, India.
J Mol Model. 2021 Feb 5;27(3):72. doi: 10.1007/s00894-021-04685-5.
The density functional theory (DFT) was used to study the interaction of cysteine amino acid with (8, 0) zigzag single-walled BCN nanotubes (BCNNTs) both in gas and solvent phases. The interaction between cysteine amino acid and BCNNTs is found to be energetically favorable in both phases. Based on the calculations of solvation energy, it can be seen that the dissolution of BCNNT/amino acid complex in water is spontaneous. During the functionalization process, the quantum molecular descriptor and the energy of adsorption changed significantly. Findings suggest that the cysteine amino acid can be considerably adsorbed chemically onto the surface of BCNNTs. Based on the E values obtained, the cysteine molecule caused a reduction in the E value, which also increased the reactivity and conductivity of functionalized BCNNTs. According to the findings of chemical hardness, the kinetic stability of the functionalized nanotubes was better than pure nanotubes. As a result of this approach, E values are indicative of high propensity reaction and electron transfer. Our findings have shown that BCNNTs can function as an appropriate drug delivery system for cysteine amino acid within biological systems for the adsorption of the drug and controlled drug release.
密度泛函理论（DFT）被用于研究半胱氨酸氨基酸与（8,0）锯齿型单壁 BCN 纳米管（BCNNTs）在气相和溶剂相中的相互作用。在这两种相中，都发现半胱氨酸氨基酸与 BCNNTs 之间的相互作用在能量上是有利的。基于溶剂化能的计算，可以看出 BCNNT/氨基酸复合物在水中的溶解是自发的。在功能化过程中，量子分子描述符和吸附能发生了显著变化。研究结果表明，半胱氨酸氨基酸可以在 BCNNTs 的表面上被化学吸附。根据得到的 E 值，半胱氨酸分子降低了 E 值，这也增加了功能化 BCNNTs 的反应性和导电性。根据化学硬度的研究结果，功能化纳米管的动力学稳定性优于纯纳米管。由于这种方法，E 值表明了高反应倾向和电子转移。我们的研究结果表明，BCNNTs 可以作为生物体系中半胱氨酸氨基酸的合适药物输送系统，用于药物的吸附和控制药物释放。
