The theoretical model of interaction of the hydrocortisone (anti-inflammatory drug)‎ with carbon nanotubes (as delivery)‎

Abstract EN

The aim of this article is to examine the possibility of using carbon nanotubes as delivery for Hydrocortisone drug.

We have performed the modeling of the quantum interaction properties of hydrocortisone radicals on the single walled carbon nanotubes surface.

It is investigated by PM3 (parameterized model number 3) calculations.

The effect of three factors which are the diameter, length, and position characteristics of the CNT on binding hydrocortisone have been studied.

The results showed that with increasing the diameter of CNT diameter, the binding energy decreases while as the CNT length increases the binding energy increases smoothly and then some fluctuations were appeared as a result of the steric effects.

The results of changing the binding positions of hydrocortisone with CNT proved that the complex formed by the hydrocortisone radical on the single-tube wall is more stable when the reaction occurs in the middle of the CNT.

According to the results the CNT can be suitable delivery for the hydrocortisone drug.