Loading of Rucaparib Drug on Single-Walled Carbon Nanotube Functionalized with Tryptophan: A Molecular Dynamics Simulation

Targeted drug delivery systems offer significant potential for increasing therapeutic efficacy and reducing toxicity. Carbon nanotubes (CNTs) have emerged as revolutionary nanocarriers that enable precise drug control. This study uses Molecular Dynamics (MD) simulations to discover a new nanocarrier. The results show that the functionalization of Carbon nanotube with Tryptophan (TRP) significantly improves the solubility of Carbon nanotube in aqueous environments and increases the drug interaction through the agent. Also, van der Waals forces dominate the loading of Rucaparib on the complex of Carbon nanotube with Tryptophan at neutral pH.

کلیدواژه ها:

Drug loading ، Functionalization Carbon nanotube ، Rucaparib ، Molecular Dynamics ، Tryptophan