In the search of active nanocarriers for delivery of mitomycin C drug

Abstract

Recently, the application of nanomaterials in medicine and more specifically controlled drug delivery systems has been spreading rapidly. The present study provides a theoretical investigation on the application of chitosan (CS), poly-caprolactone (PCL), carbon nanotubes (CNTs), and boron nitride nanotubes (BNNTs) as potential nanocarriers for the delivery of mitomycin C (MMC) drug. First, the chemical reactivities of these carriers are evaluated by the use of global and local reactivity descriptors. Then, the obtained reactivity pattern is evaluated by the explicit adsorption of MMC over each carrier. The calculated enthalpy and Gibbs free energies indicate that the MMC adsorptions over all examined carriers are exothermic and spontaneous. However, it is found that the polymeric carriers can load the MMC drug more effectively than the nanotubes. Analyzing the adsorption mechanism for different carriers reveals that the interaction between MMC and polymeric carriers occurs just through hydrogen bonding, while in the case of nanotubes, the π–π stacking has a cooperative effect. To determine how much the interactions between the MMC drug and carriers are medium-dependent, we have also calculated the adsorption in aqueous solution and evaluated the impact of solvation on the adsorption strength.