In order to examine the adsorption mechanisms of paclitaxel (PTX) on silicene nanosheet (SNS) molecular dynamics (MD) simulations are carried out. The MD outcomes show that the adsorption of PTX on the pristine SNS is exothermic and spontaneous. The interaction between the PTX molecule and the pristine SNS is mainly due to the formation of π–π interactions through their aromatic rings, which are supplemented by X-π (X = N–H, C–H, and CO) interactions. Upon functionalization of SNS by Polyethylenimine (PEI), drug molecules prefer to bind to the nanocarrier instead of the polymer. In the functionalized SNS (f-SNS), the binding energy of the drug with the nanocarrier becomes stronger in comparison to the SNS case (E_ads: −2468.91 vs −840.95 kJ/mol). At the acidic condition, protonation of drug and PEI cause that the interaction between PTX and the nanocarrier become weaker and drug molecules could release from the nanocarrier surface. Finally, two f-SNS and protonated f-SNS (f-pSNS) systems are induced by the electric field (EF). Evaluation of the dynamic properties of these systems (with strengths 0.5 and 1 V/nm) shows that the electric field could be acted as a stimulus for drug release from nanocarriers. The obtained results from this study provide valuable information about the loading/release mechanisms of PTX on/from the SNS surface.

为了检查紫杉醇（PTX）在硅纳米片（SNS）上的吸附机理，进行了分子动力学（MD）模拟。MD结果表明，PTX在原始SNS上的吸附是放热的并且是自发的。PTX分子与原始SNS之间的相互作用主要是由于它们的芳香环形成了π-π相互作用，而X-π（X = N-H，CH-H和C O）相互作用补充了这些相互作用。通过聚乙烯亚胺（PEI）对SNS进行功能化后，药物分子更喜欢与纳米载体结合而不是与聚合物结合。在功能化SNS（f-SNS）中，与SNS案例相比，药物与纳米载体的结合能变得更强（E _ads：-2468.91对-840.95 kJ / mol）。在酸性条件下，药物和PEI的质子化导致PTX与纳米载体之间的相互作用变弱，药物分子可能会从纳米载体表面释放出来。最后，电场（EF）感应出两个f-SNS和质子化的f-SNS（f-pSNS）系统。对这些系统的动态特性（强度分别为0.5和1 V / nm）的评估表明，电场可以充当纳米载体释放药物的刺激。从这项研究中获得的结果提供了有关STX表面上PTX加载/释放机制的有价值的信息。