Desipramine Interaction with Fullerene (C20): DFT Studies

Tayebi-Moghaddam, Samaneh; Niknam Rad, Pedram; Kohansal, Mohammad

doi:10.22034/ijnc.2024.710212

Authors

¹ Department of Food Science and Technology, Islamic Azad University, Science and Research Branch, Tehran, Iran

² Department of Chemistry, Faculty of Science Hamedan Branch, Islamic Azad University, Hamedan, Iran

³ Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran.

https://doi.org/10.22034/ijnc.2024.710212

Abstract

In this investigation, the function of the smallest fullerene (C₂₀) as a sensor and nano-carrier for the tricyclic antidepressant drug desipramine was scrutinized through density functional theory simulations. The achieved adsorption energies showed the interaction of desipramine with C₂₀ is experimentally possible. The calculated ΔG_ad, ΔH_ad and K_th showed the adsorption process is spontaneous, exothermic and reversible. The influences of solvent and temperature on the interactions were also studied and the results showed the adsorption process is more favorable in lower temperatures and the presence of solvent does not have any effect on the nature of interactions. The NBO analysis showed no chemical bond has been created between desipramine and nanostructure and the existing interaction is a physisorption. The frontier molecular orbital analysis results showed the bandgap of fullerene decline -35.30% from 7.678 (eV) to 2.484 (eV) indicating this nanomaterial can be an ideal sensor for the detection of desipramine. The values of dipole moment and chemical hardness showed C₂₀ can be employed as an appropriate nano-carrier for the drug delivery of desipramine.

Keywords

Main Subjects

Computational Chemistry

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International Journal of New Chemistry

Desipramine Interaction with Fullerene (C20): DFT Studies

References

References

Volume 11, Issue 3
February 2024
Pages 216-225

Desipramine Interaction with Fullerene (C20): DFT Studies

References

References

Volume 11, Issue 3February 2024Pages 216-225

Volume 11, Issue 3
February 2024
Pages 216-225