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首页> 外文期刊>Journal of Biomolecular Structure and Dynamics >Understanding co-loading of doxorubicin and camptothecin on graphene and folic acid-conjugated graphene for targeting drug delivery: classical MD simulation and DFT calculation
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Understanding co-loading of doxorubicin and camptothecin on graphene and folic acid-conjugated graphene for targeting drug delivery: classical MD simulation and DFT calculation

机译：了解在石墨烯和叶酸 - 缀合石墨烯上的多柔比星和喜树碱的共同加载，用于靶向药物递送：经典MD模拟和DFT计算

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摘要

The surface modification ability is one of the remarkable characters of graphene (G) nanosheet. Based on this strategy, G surface is modified with folic acid (FA) to improve the targeting delivery of chemotherapy agents. The dual delivery strategy for the transport of doxorubicin (DOX) and camptothecin (CPT) by using G and folic acid functionalized G nanocarriers is examined. The density functional theory (DFT) and molecular dynamics (MD) simulation are employed to gain a deep insight into the nature of the drug and the carrier interactions. The obtained results indicate that the drug molecules spontaneously move toward the carriers and form stable complexes. In the graphene-based systems, the drug molecules form strong pi-pi interactions with the carrier surface. It is found that the FA functionalization of G (FA-G) not only improves targeting effect but also reinforces drug-carrier interaction. Furthermore, the MD and DFT results show that interaction of DOX molecules with G and FA-G is stronger than CPT. We believe that the results obtained from this study can be helpful to improve the drug effectiveness in cancer treatment. Communicated by Ramaswamy H. Sarma
机译：表面改性能力是石墨烯（G）纳米片的显着特征之一。基于该策略，G表面与叶酸（FA）进行修饰，以改善化疗剂的靶向递送。通过使用G和叶酸官能化G纳米载体检查多柔比蛋白（DOX）和喜树碱（CPT）的转运双输送策略。采用密度函数理论（DFT）和分子动力学（MD）模拟来深入了解药物和载体相互作用的性质。所得结果表明药物分子自发地向载体移动并形成稳定的络合物。在基于石墨烯的系统中，药物分子与载体表面形成强的PI-PI相互作用。发现G（FA-G）的FA官能化不仅改善了靶向效果，还改善了药物 - 载体相互作用。此外，MD和DFT结果表明DOX分子与G和FA-G的相互作用比CPT更强。我们认为，从该研究中获得的结果可以有助于提高癌症治疗的药物效果。由Ramaswamy H. Sarma沟通

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