从多个角度理解纳米管穿透细胞膜的机制具有挑战性。作为一种药物输送系统，氮化硼纳米管（BNNT）具有与碳纳米管类似的结构，但具有 B-N 键而不是 C-C 键。通过在特定细胞内进行一系列显着的直接和间接观察，这些纳米管普遍被认为是细胞膜的优异渗透剂。通常需要合适的官能团和聚合物来增强 BNNT 和 CNT 在生物介质中的生物相容性和溶解度。此外，为了弄清楚官能团的影响，首先将没有官能团的纳米结构与其抗癌药物（氟尿嘧啶和来曲唑）一起检查。药物和纳米管的所有部分电荷均已通过群体分析进行了研究。此后，通过总共 40 次模拟（MD 和 SMD 模拟），采用各种分析技术来检查药物和纳米管与 POPE（存在于生物膜中的一类磷脂）在水介质中的相互作用。这些技术中值得注意的是用于比较纳米载体扩散速率的均方位移分析和用于比较纳米管周围水浓度的径向分布函数分析。此外，通过质心距离分析评估了纳米管内药物的稳定性。通过均方位移分析，将纳米管-膜复合物的扩散系数与各种化学试剂进行比较。研究结果表明，四乙二醇的束缚导致纳米管周围的水分子增加，同时增强了所输送药物的耐久性。尽管如此，四乙二醇的添加导致纳米载体的扩散系数降低。Ramaswamy H. Sarma 传达。

Understanding the mechanism by which nanotubes penetrate cell membranes is challenging from multiple perspectives. As a drug delivery system, boron nitride nanotubes (BNNTs) have a similar structure to carbon nanotubes but with B-N bonds instead of C-C bonds. Through a remarkable series of direct and indirect observations within specific cells, these nanotubes are popularly attributed as superior penetrant into cell membrane. Suitable functional groups and polymers are often needed to enhance the biocompatibility and solubility of BNNTs and CNTs in biological media. In addition, to figure out the effect of functional groups, the nanostructures without functional groups were first examined together with their anticancer drugs (fluorouracil and letrozole). All partial charges of the drug and nanotube have been investigated through population analysis. After that, with a total of 40 simulations (MD and SMD simulations), various analytical techniques were employed to examine the interaction between drugs and nanotubes with POPE, which is a class of phospholipids existing in biological membrane, in aqueous media. Noteworthy among these techniques is the mean-squared displacement analysis to compare the diffusion rate of nanocarriers and the radial distribution function analysis, which was utilized to compare water concentrations surrounding nanotubes. Additionally, the stability of the drug within the nanotube was assessed through mass center distance analysis. The diffusion coefficients of the nanotube-membrane complex were compared against various chemical agents by employing mean squared displacement analysis. The findings of the study revealed that the tethering of tetra ethylene glycol results in the augmentation of the water molecules surrounding the nanotubes while simultaneously enhancing the durability of the drug being conveyed. Nonetheless, the addition of tetra ethylene glycol resulted in a reduction in the nanocarrier's diffusion coefficient.Communicated by Ramaswamy H. Sarma.