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

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.