Tumor necrosis factor-related apoptosis-inducing ligand (TRAIL) is nowadays envisaged as a natural cytokine useful in nanomedicine to eradicate the cancer cells and not the healthy surrounding ones. However, it suffers from cell resistance and strong dispersion in body to prove its efficiency. The understanding at the molecular level of the TRAIL interaction with death receptors (DRs) on cancer cells is thus of fundamental importance to improve its action. We demonstrate here via molecular simulations that TRAIL can bind to its both agonistic DRs (ie, DR4 and DR5) with a preference for DR4. In this study, the role of a graphene nanoflake as a potential cargo for TRAIL is examined. Furthermore, both TRAIL self-assembling and TRAIL affinity when adsorbed on graphene are considered to enhance efficacy toward the targeted cancer cell. Our modelization results show that TRAIL can bind to DR4 and DR5 when transported by graphene nanoflake, as a proof of concept.

中文翻译：

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使用石墨烯对癌细胞的细胞死亡受体进行配体纳米载体化。

如今，肿瘤坏死因子相关的凋亡诱导配体（TRAIL）被认为是一种天然细胞因子，可用于纳米药物根除癌细胞而不是健康的周围细胞。但是，它具有电池抗性和在体内的强分散性，以证明其效率。因此，在分子水平上了解与癌细胞上死亡受体（DR）的TRAIL相互作用对提高其作用至关重要。我们在这里通过分子模拟证明TRAIL可以结合两个激动性DR（即DR4和DR5），并且优先选择DR4。在这项研究中，研究了石墨烯纳米片作为TRAIL的潜在货物的作用。此外，当吸附在石墨烯上时，TRAIL自组装和TRAIL亲和力都被认为可以增强针对靶癌细胞的功效。