Adsorption of Citalopram on C60 nanocage as anti-depression drug carriers

Journal of Applied Chemical Research

دوره 16، شماره 2، مرداد 2022، صفحه 8-18   

نوع مقاله: Original Article

نویسندگان

Saied Jamaladdin Emamjome Koohbanani؛ Sayed Ali Ahmadi^* ؛ Dadkhoda Ghazanfari؛ Enayatollah Sheikhhosseini

Department of Chemistry, Kerman Branch, Islamic Azad University, Kerman, Iran

چکیده

In this study, we used the computational process by DFT with the B3LYP/6-311+G (d, p) quantum method to discover the reactivity properties and dope and determine the adsorption behavior of Citalopram on C60 (ih) as anti-depression drug carriers in the gas phase. We calculated chemical structural parameters such as dipole momentum) 3.7193D) and electronic parameters (σ(6.45), µ(-2.70), ω(16.5), χ(2.70) and η(1.53)) which can determine the chemical reactivity of Citalopram. According to the calculated HOMO(-4.25eV) and LUMO(-1.15eV) energy value, Citalopram is a stable and chemical active compound and has chemical reactivity. It has six active sides, which lead to adsorb on C60 nanocage as a drug carrier. This Surface adsorption helps Citalopram transfer to biological systems much better.
 

کلیدواژه‌ها

DFT؛ Buckyball؛ Reactivity؛ Stability

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