Single-Walled Carbon and Boron Nitride Nanotubes as Tyrphostin AG 528 Cancer Inhibitor Carriers

Abstract

Chemotherapeutic drug delivery systems that are based on nanotechnology have received considerable attention in cancer treatment due to their ability to enhance the bioavailability of drugs and protect them from enzymatic degradation. Each drug delivery carrier has its own advantages. Therefore, the way to select the most suitable delivery carrier remains a key challenge. Recently, computational approaches have been utilized to explain molecular interactions of the anticancer drug when they are brought into contact with the nanocarrier drug delivery. Thus, this study aims at identifying the molecular interaction forces of a Tyrphostin cancer inhibitor when it comes into contact with single-walled carbon nanotubes and boron nitride nanotubes drug delivery carriers. The effect of the nonbonding interactions on their electronic and optical properties was investigated using Density Functional Theory and Monte Carlo simulation. The Tyrphostin cancer inhibitor was successfully attached to the nanotube surface by weak van der Waals forces of -CH-π and π-π stackings. A highly-repulsive behavior in a hydrophobic region makes the carriers effective promising drug delivery candidates for insoluble anticancer drugs. Both Tyrphostin/carrier complexes have similar structures; however, the binding energy indicates that the Tyrphostin inhibitor was preferentially adsorbed onto the single-walled carbon nanotubes and the optimized geometry is more stable. The molecular interaction produces a significant bathochromic shift on the optical spectrum of the Tyrphostin inhibitor and reduces the molecular band gap of the boron nitride carrier. While the Tyrphostin/single-walled carbon nanotube can act as a better visible-light response drug delivery system, the boron nitride nanotube becomes more sensitive to detect the Tyrphostin inhibitor on its surface.