DFT study of nanotubes as the drug delivery vehicles of Efavirenz

Efavirenz (EFV) is an antiretroviral medication which is commonly used to treat and prevent HIV disease. However, some disadvantages such as the poor water solubility, low inherent dissolution rate, low oral bioavailability of EFV limited its therapeutic effect. Nanoparticles or nanostructures can overcome the resistance of the diseases to drugs and are extensively explored as drug delivery carriers in the diagnosis and treatments of many diseases. In the present work, the capability of the boron nitride nanotubes (BNNTs) and carbon nanotubes (CNTs) as the delivery vehicles of EFV was studied respectively. The electronic properties and interaction mechanisms of EFV with the BNNTs and CNTs have been explored by density-functional theory (DFT). The intermolecular interactions between EFV and nanotubes were investigated by analyzing the optimized structure and interaction energy. Results suggest that EFV can be adsorbed physically on the CNTs with a stable state, indicating that CNTs may be a potential delivery vehicle of EFV. The DOS plots, HOMO-LUMO orbitals, and RDG analyses indicate that the electronic properties of the pristine nanotubes are not changed after the adsorption of EFV on nanotubes. Due to the large pi-pi interactions of EFV with CNTs, the computed interaction energies reveal that the adsorption of EFV on CNTs are more favorable than that on BNNTs. CNTs can thus server as a drug delivery vehicle for the transportation of the antiretroviral drugs within the biological system. (C) 2018 Elsevier B.V. All rights reserved.