ABSTRACT In this work, molecular dynamics (MD) simulations have been performed to explore dynamic properties of three anticancer drugs including Exemestane (EXE), Letrozole (LTZ) and Fulvestrant (FLV) interacting with single-walled carbon nanotubes (SWCNTs) as drug delivery systems in a biological environment. Furthermore, the effect of functionalisation of SWCNTs with Glycine (Gly) group on the drug adsorption process is investigated. The MD simulation results show that among three investigated drugs, FLV with high hydrophobic characteristic exhibits the strongest affinity for hydrophobic SWCNT (16, 8) in terms of the binding free (ΔGbin) amount energy. Moreover, strong binding of FLV drug molecules on the functionalised single-walled carbon nanotube (f-SWCNT) with (16, 0) chirality is facilitated by more active sites available for hydrogen bond (HB) formation between drug molecules and the functional groups of SWCNT. Because of more number of HBs in the simulation system, there are more numbers of hydrophilic interactions between the adsorbed drug molecules and the functional groups of the nanotube.

中文翻译：

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单壁碳纳米管作为新兴纳米载体用于递送抗癌药物的甘氨酸尖端功能化的分子动力学模拟研究

摘要 在这项工作中，进行了分子动力学 (MD) 模拟以探索三种抗癌药物的动力学特性，包括依西美坦 (EXE)、来曲唑 (LTZ) 和氟维司群 (FLV) 与作为药物递送的单壁碳纳米管 (SWCNT) 相互作用生物环境中的系统。此外，研究了具有甘氨酸 (Gly) 基团的 SWCNT 功能化对药物吸附过程的影响。MD 模拟结果表明，在三种研究的药物中，具有高疏水特性的 FLV 对疏水性 SWCNT (16, 8) 表现出最强的亲和力，就游离结合 (ΔGbin) 能量而言。此外，FLV 药物分子在功能化单壁碳纳米管 (f-SWCNT) 上与 (16, 0) 更多的活性位点可用于药物分子和 SWCNT 的官能团之间形成氢键 (HB)，从而促进了手性。由于模拟系统中有更多的HBs，吸附的药物分子与纳米管的官能团之间的亲水性相互作用也更多。