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