In Silico Investigation of Single-Walled Carbon Nanotube Geometry for Optimization of Carbazochrome Drug Encapsulation

Carbon nanotube is among the most studied nanocarrier in the field of drug delivery. However, not all of their aspects have been studied in detail. Additionally, their interactions with other molecules may also vary depending upon those molecules. In this work, we have reported the effects of varying dimensions, i.e., the length, radius, and chirality, of a single-walled carbon nanotube on the encapsulation of the hemostatic drug carbazochrome. For the first time, detailed observations of the changes in drug encapsulation due to variations in SWCNT chirality have been reported. Molecular dynamics simulation study has been conducted for this purpose. Specifically, in this work, one-to-one drug‒nanocarrier interactions were studied using the COMPASS forcefield at room temperature. Notably, it is found that a suitable carbon nanotube radius for effective encapsulation is approximately 8.8 Å, and the optimum nanotube chiral angle is approximately 8°. The reasons are the stronger interaction between the drug and the nanotube and the faster encapsulation. Moreover, the increase in length of the nanotubes is roughly directly related to the speed of encapsulation.