College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Songjiang, Shanghai, 201620, China.
J Mol Model. 2022 Aug 6;28(9):249. doi: 10.1007/s00894-022-05248-y.
This paper focused on the efficiency of carbon nitride nanotubes functionalized with alanine amino acid (f-CNNTs) in thiotepa (TPA) anti-cancerous drug delivery via density functional theory (DFT). Pristine CNNTs were incorporated for comparison. TPA was found to spontaneously undergo exothermic adsorption onto the nanostructures. The f-CNNT/TPA complexes showed the highest interaction strength. The adsorption distance of TPA was found to be smaller, with a greater adsorption capacity and solubility on the f-CNNT surface than on the pristine CNNT surface. As they were polar, all the complexes were concluded to be insoluble within an aqueous phase. The quantum molecular descriptors revealed the f-CNNT nanocarriers to be more reactive than the CNNT carrier. The drug was found to spontaneously and exothermically interact with f-CNNT. As a result, f-CNNT would be promising for TPA adsorption in drug delivery applications.
本文通过密度泛函理论（DFT）聚焦于经丙氨酸氨基酸官能化的氮化碳纳米管（f-CNNTs）在噻替哌（TPA）抗癌药物输送中的效率。同时包含了原始的 CNNTs 进行比较。研究发现，TPA 会自发地进行放热吸附到纳米结构上。f-CNNT/TPA 复合物表现出最强的相互作用强度。TPA 的吸附距离较小，在 f-CNNT 表面上的吸附量和溶解度都大于在原始 CNNT 表面上。由于它们是极性的，所有复合物都被认为在水相内是不可溶的。量子分子描述符表明，f-CNNT 纳米载体比 CNNT 载体更具反应性。研究发现，药物会自发地、放热地与 f-CNNT 相互作用。因此，f-CNNT 在药物输送应用中有望成为 TPA 的吸附剂。
