Hashemzadeh Hassan, Raissi Heidar
Department of Chemistry, University of Birjand, Birjand, Iran.
J Mol Model. 2017 Aug;23(8):222. doi: 10.1007/s00894-017-3391-z. Epub 2017 Jul 12.
Carbon nanotubes (CNTs) are widely used in drug delivery systems (DDSs) due to their unique chemical and physical properties. Investigation of interactions between biomolecules and CNTs is an interesting and important subject in biological applications. In this study, we used molecular dynamics (MD) simulation to investigate the adsorption mechanism of the anticancer drug paclitaxel (PTX) on pristine and functionalized CNTs (f-CNT) in aqueous solutions. Our theoretical results show that PTX can be adsorbed on sidewalls of CNT in different methods. In the case of f-CNTs, PTX can be adsorbed on the functional groups due to the existence of polar interactions. These interactions in the CNT functionalized with polyethylene glycol (PEG), are more than the other investigated systems. Furthermore, it was found that the solubility of CNTs in aqueous solution is increased by functionalization. This is related to the intermolecular hydrogen bonds between functional groups and solvent molecules. The PEG group has the greatest effect on the solubility of the CNT in aqueous solution due to more polar interactions.
碳纳米管（CNTs）因其独特的化学和物理性质而被广泛应用于药物递送系统（DDSs）。生物分子与碳纳米管之间相互作用的研究是生物应用中一个有趣且重要的课题。在本研究中，我们使用分子动力学（MD）模拟来研究抗癌药物紫杉醇（PTX）在水溶液中于原始碳纳米管和功能化碳纳米管（f-CNT）上的吸附机制。我们的理论结果表明，PTX可以通过不同方式吸附在碳纳米管的侧壁上。对于功能化碳纳米管，由于极性相互作用的存在，PTX可以吸附在官能团上。在用聚乙二醇（PEG）功能化的碳纳米管中，这些相互作用比其他研究的体系更多。此外，发现通过功能化可提高碳纳米管在水溶液中的溶解度。这与官能团和溶剂分子之间的分子间氢键有关。由于更多的极性相互作用，PEG基团对碳纳米管在水溶液中的溶解度影响最大。
