Computational study on Thermal and morphological characteristics of Carbazochrome encapsulation capacity in Carbon nanotube

Abstract

The medical fraternity, nowadays, are focusing on the targeted and controlled delivery of medications. Accordingly, different researchers are utilizing computational resources to promote the understanding of drug-nanocarrier combinations and bolster the development of targeted and controlled drug delivery systems. Therefore, in this work, we have reported the encapsulation capacity of a hemostatic drug Carbazochrome inside Single-Walled Carbon Nanotubes of different morphological variations such as length, radius and chirality, under the room temperature i.e. 298 K, as well as the human body temperature i.e. 310 K. Molecular Dynamics method has been employed in this study and it is observed that the nanotube radius and length have a dominant effect on the Carbazochrome encapsulation capacity, followed weakly by nanotube chirality. Secondly, temperature also affects the encapsulation capacity of this drug within these nanotubes when the nanotube radius is not very large and the nanotube chiral angle is near to 30°. Hence, it can be concluded that for developing a targeted and controlled drug delivery system for Carbazochrome using the Single-Walled Carbon Nanotubes, the appropriate nanotube radius would be in the range of 8 Å − 9 Å while the nanotube chirality would be near to 0°.