عنوان
Sensitivity mechanism of single-walled carbon nanotube as a drug delivery system toward the anticancer drug molecules
نویسنده (گان)
Shahabi,Mahnaz;Raissi,Heidar
چکیده مقاله
Single-walled carbon nanotubes (SWNTs) are the novel emerging nanomaterials often considered as an ideal material in a variety of applications due to their potential biocompatibility in pharmaceutical drug delivery systems and capacity to penetrate into cells to promote the cellular uptake of therapeutic agents. Tegafur (TG) is a depot form of 5-Fluorouracil (5-FU) consisting of a new class of oral chemotherapeutic agents belonging to the group of nucleoside analogues. TG is a very effective drug in the treatment of a wide variety of solid malignancies, including head, neck, breast, and colon cancers. In this work, the molecular dynamics simulation is applied to predict the competitive adsorption behavior of 5-FU and TG drug molecules on the surface of the (10, 0) SWCNT. Initially, SWCNTs have been located in the center of boxes; then, ten molecules of each studied drug are randomly added to the simulation boxes. In the next step, all simulation systems are fully hydrated by water molecules using the simple point-charge TIP3P model [1]. All simulations are carried out in the NPT ensemble using the GROMACS 4.5.4 software package [2] for 14 ns using the all-atom CHARMM27 force field [3]. It is noted that due to zero partial charges of SWCNT atoms, the electrostatic component is zero and only the van der Waals (vdW) energy contributes in the interaction of the adsorbed drug molecules on the nanotubes surface. Analysis of the obtained MD simulation results shows that by approaching more number of TG molecules towards the surface of SWCNT, the number of contacts between these fragments is increased and the vdW interaction energy becomes more negative, suggesting an enhanced favorability toward TG molecule binding to carbon nanotube surface with respect to 5-FU drug molecule. Such results provide valuable information on the potential applications of carbon nanotubes in the fields of drug delivery within biological systems.

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