Anti-Inflammatory Nanocarriers Based on SWCNTs and Bioactive Molecules of Oregano: An In Silico Study

Abstract

We studied two main bioactive molecules of oregano, carvacrol and thymol, in the present work. These bioactive conformers are linked to single wall carbon nanotubes (SWCNT) and so-called functionalized SWCNT (f-SWCNT) to find their application as anti-inflammatory drugs. We use the multiscale methods and the density functional theory (DFT) of formalism to achieve this aim. We have proposed two nanocarriers based on a finite size model of a metallic single wall carbon nanotube linked to carvacrol and thymol (with a size around 2.74 nm): the main bioactives present in oregano. The results show that the proposed molecules, Carva-SWCNT-Gluc and Thymol-SWCNT-Gluc, can be synthesized with the exposed condensation reaction; with an exergonic and spontaneous behavior, Gibbs free energies of the reaction are −1.75 eV and −1.81 eV, respectively. The studied molecules are subjected to an electronic characterization, considering the global descriptors based on the conceptual DFT formalism. Moreover, the results show that the studied molecules can present a possible biocompatibility due to the higher polarization of the molecule and the increase in apparent solubility. Finally, the interaction between the studied nanodevices (Carva-SWCNT-Gluc and Thymol-SWCNT-Gluc) with cancer and anti-inflammatory targets shows that the hydrogen bond and electrostatic interactions play a crucial role in the ligand–target interaction. The proposed f-SWCNT presents higher potentiality as a carrier vector nanodevice since it can deliver the oregano bioactives on the studied targets, promoting the putative apoptosis of neoplastic cells and simultaneously regulating the inflammatory process.