Adsorption of Nefazodone on single-wall carbon nanotube as an antidepressant drug delivery: A DFT study

Nefazodone, a derivative of triazolones, belongs to a group of heterocyclic aromatic compounds. It is used as an antidepressant for treating depression, including major depressive disorder. Unlike other antidepressant groups such as selective serotonin reuptake inhibitors, tricyclic antidepressants, or monoamine oxidase inhibitors, Nefazodone does not share chemical similarities. Recent research has focused on studying the reactivity and chemical structure influenced by Nefazodone's medicinal features in the drug's adsorption process on single-wall Carbon Nanotube (CNT) as an adsorbent in the gas phase using density functional theory (DFT), Becke, 3-parameter, Lee–Yang–Parr (B3LYP) 6-311+G(d,p) basis set (DFT/B3LYP/6-311+G(d,p)). The effect of electronegative atoms and phenyl groups on the adsorption of Nefazodone on CNT has been studied by calculating the adsorption energy for all active sites. On the other hand, thermodynamic values, such as Gibbs free energy (−4873.09 kJ), Enthalpy (−4872.83 kJ), and Entropy (903.09 J/mol.kelvin), as well as thermodynamic capacity (497.45 J/mol.kelvin), were calculated to show the reactivity of Nefazodone. The stability and reactivity were examined through the energies of the highest occupied molecular orbital (HOMO) (−5.53 eV) and lowest unoccupied molecular orbital (LUMO) (−0.58 eV) of Nefazodone, highlighting ten regions with chemical activity, all of which are thermodynamically stable. Some Electronic parameters such as chemical potential (µ), electronegativity (χ), softness (σ), hardness (η), and electrophilicity index (ω) were calculated. The comparison of chemical potential values between Nefazodone(−3.05 eV) and the more stable complex (−3.81 eV) illustrates the more reactivity for the complex. This suggests that Nefazodone can be transferred to biological systems through such an adsorption mechanism.