The Interaction of Sulfamethoxazole Drug with the Pristine and Functionalized C60 Fullerenes: A DFT Study

Soleymani, Mousa; Dashti Khavidaki, Hossein; Yarahmadi, Hadis

doi:10.22036/pcr.2024.458030.2528

The Interaction of Sulfamethoxazole Drug with the Pristine and Functionalized C60 Fullerenes: A DFT Study

Document Type : Regular Article

Authors

Mousa Soleymani ¹

Hossein Dashti Khavidaki ²

Hadis Yarahmadi ²

¹ Biosensor and Energy Research Center, Faculty of Basic Science, Ayatollah Boroujerdi University, Boroujerd, Iran

² Department of Chemistry, Faculty of Basic Science, Ayatollah Boroujerdi University, Boroujerd, Iran

https://doi.org/10.22036/pcr.2024.458030.2528

Abstract

Adsorption properties of sulfamethoxazole drug on the pristine (C60) and functionalized (C60HNH2) fullerenes in different situations were calculated by density functional theory calculations using the ωB97XD method and 6-31G(d) standard basis set in gas and solution phase. Based on the adsorption and Gibbs free energies, the adsorption of sulfamethoxazole on the pristine C60, in all situations, was unfavorable, but its adsorption on the functionalized fullerene was spontaneous and favorable, in two situations. Also, in agreement with the Gibbs free energy data, functionalized fullerene have the negative solvation energy in two situations, therefore, it can be suitable as a nano-carrier in the drug delivery systems. In addition, the nature of interaction between sulfamethoxazole and functionalized fullerene in the most favorable situation, was analyzed by the independent gradient model based on Hirshfeld partition (IGMH). The [4+2] cycloaddition reactions of SMX with the fullerenes were also studied and the results ruled out the possibility of chemical adsorption via such reactions.

Graphical Abstract