School of Mechatronic Engineering, Xi'an Technological University, Xi'an 710021, China.
Chemistry Department, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
J Biotechnol. 2022 Feb 10;345:40-46. doi: 10.1016/j.jbiotec.2021.12.009. Epub 2021 Dec 22.
One of the exciting aspects of different nanomaterials in biomedical applications is the delivery of a wide range of anti-cancer drugs to mitigate their negative side effects via precise targeting of the tumor cells. In the present study, the DFT B3LYP/6-31G (d, p) level of theory was used to evaluate the capabilities of raw BCN nanotubes (BCNNTs) and functionalized BCNNTs nanostructures as a carrier for an anti-cancer drug (i.e., 3-allyl-2-hydantoin (3-ASH)). It was specified that the existing interaction between 3-ASH and BCN nanotubes is weak (-10.97 kcal mol). Therefore, the functionalized BCNNTs were investigated for 3-ASH interaction. According to our computations, compared with raw BCNNTs, the role of hydrogen bonds between 3-ASH molecules' active sites and carboxyl-functionalized BCNNTs in the complexes' fixation, adsorption, and thermodynamic energy is of great importance. A considerable transfer of charge between 3-ASH molecule to the functionalized BCNNTs was detected via MEP, NBO, and fractional charge transfer analysis. Also, it was found that these nanostructures have high stability on the water medium while their solvation energies have negative values. This negative value is beneficial for the applications of 3-ASH drug delivery. The present work proposes a new method to load 3-ASH drugs with a high density on BCNNTs' surfaces.
不同纳米材料在生物医学应用中的一个令人兴奋的方面是能够将各种抗癌药物递送到肿瘤细胞，从而减轻其负面作用。在本研究中，使用 DFT B3LYP/6-31G(d, p)理论水平来评估原始 BCN 纳米管（BCNNTs）和功能化 BCNNTs 纳米结构作为抗癌药物（即 3-烯丙基-2-海因（3-ASH））载体的能力。指定 3-ASH 与 BCN 纳米管之间的现有相互作用较弱（-10.97 kcal mol）。因此，研究了功能化 BCNNTs 与 3-ASH 的相互作用。根据我们的计算，与原始 BCNNTs 相比，3-ASH 分子活性位点与羧基功能化 BCNNTs 之间氢键在复合物固定、吸附和热力学能量中的作用非常重要。通过 MEP、NBO 和部分电荷转移分析检测到 3-ASH 分子向功能化 BCNNTs 的相当大的电荷转移。此外，还发现这些纳米结构在水介质中具有很高的稳定性，而它们的溶剂化能具有负值。这个负值有利于 3-ASH 药物输送的应用。本工作提出了一种将 3-ASH 药物高密度负载到 BCNNTs 表面的新方法。
