Molecular dynamics simulation of anticancer drug delivery from carbon nanotube using metal nanowires

Abstract

In this study, we have investigated delivery of cisplatin as the anticancer drug molecules in different carbon nanotubes (CNTs) in the gas phase using molecular dynamics simulation. We examined the shape and composition of the releasing agent by using the different nanowires and nanoclusters. We also investigated the doping effect on the drug delivery process using N-, Si, B-, and Fe-doped CNTs. Different thermodynamics, structural, and dynamical properties have been studied by using the pure and different doped CNTs in this study. Our results show that the doping of the CNT has significant effect on the rate of the drug releasing process regardless of the composition of the releasing agent.

Thermodynamics, Structure, and Dynamic Properties of Nanostructured Water Confined into B-, N-, and Si-Doped Graphene Surfaces and Carbon Nanotubes

“…As this figure shows, the low (3%) doped systems are not more stable than the pure CNT system whereas the high (20%) doped systems have higher absolute total energies (and are more stable) then the pure system. The more instability of the low doped CNT systems can be due to the nonuniformity of the bond distributions in the doped CNTs than the pure nanotubes. , The more stability of high doped CNTs can be due to the stronger interactions between the doped atoms and the confined water molecules than the carbon–water interactions in the pure system. It is also shown in Figure that the high N-doped CNT is the most stable system than the other CNT systems.…”

“…The more instability of the low doped CNT systems can be due to the nonuniformity of the bond distributions in the doped CNTs than the pure nanotubes. 67,68 The more stability of high doped CNTs can be due to the stronger interactions between the doped atoms and the confined water molecules than the carbon−water interactions in the pure system. It is also shown in Figure 7 that the high N-doped CNT is the most stable system than the other CNT systems.…”

“…We kept fixed the graphene plates and the CNTs (and all doped atoms) in these simulations. The water molecules interact with each other using the SPC/E potential and they interact with the graphene plates, CNT, and doped atoms using the Lennard-Jones (LJ) potential and the Lorentz–Berthelot combination rules. − The LJ parameters for the different interactions have been presented in Table S3 in the Supporting Information.…”

Investigation of the thermal properties of phase change materials encapsulated in capped carbon nanotubes using molecular dynamics simulations

“…Recently, we showed that the metal doping of CNTs can affect the different properties of the confined molecules. 48 …”

Evaluation the synergistic antitumor effect of methotrexate–camptothecin codelivery prodrug from self‐assembly process to acid‐catalyzed both drugs release: A comprehensive theoretical study

“…Chemotherapy is a type of cancer therapy that uses one or more anticancer drugs to destroy or control tumors. Although the numerous number of anticancer drugs have been used extensively in clinical trials, the single‐agent chemotherapy commonly suffers from low in vivo potency due to the physiological complexity of various cancer cells .…”