Applied Study of Adsorption of Sertraline on Fullerene as anti-depression drug carriers

Sertraline is an antidepressant drug used to treat depression, panic attacks, obsessive-compulsive disorder, post-traumatic stress disorder, social anxiety disorder, body dysmorphic disorder, and severe PMS. In the present work, the properties related to the reactivity and chemical structure related to the medicinal properties of the antidepressant drug sertraline, in the process of adsorption of sertraline on fullerene (as an adsorbent) in the gas phase using DFT / B3LYP / 6-311 + G (d, p) has been obtained. The adsorption phenomenon on the fullerene molecule has been chemically studied and the adsorption energy has been calculated. Calculations of chemical structure including (dipolar moment), thermodynamic properties including (Gibbs free energy, enthalpy, Entropy as well as thermodynamic capacity) as well as electronic parameters such as (σ, µ, ω, χ and η) that are effective in justifying the chemical behavior of the compound have been calculated. Stability and reactivity calculations by HOMO and LUMO sertraline energies Five chemically active regions for sertraline have been found, all of which have been shown to have thermodynamic stability, and this adsorption helps to transfer sertraline to biological systems