Evaluation of ibuprofen drug assay using silicon doped graphdiyne: insights from density functional theory

Abstract

AbstractAn exploration into the electronic characteristics of graphene nanosheets (GDY) and its silicon-doped counterpart, SiGDY, was undertaken through the application of first-principle calculations. Analysis was conducted concerning the interaction between the ibuprofen (IBP) pharmaceutical and the surfaces of GDY and SiGDY sheet materials. This research undertook an evaluation of various factors like the energy of adsorption, transfer of charge, and alterations in electrical conductivity. The findings of this analysis revealed that the original GDY displayed minimal affinity towards IBP. Upon the attachment of IBP, there was a mere 8.92 percent marginal change observed in the energy range of the GDY surface. The interaction between SiGDY and IBP showcased an aqueous energy measurement of −49.11 kcal/mol, accompanied by a gaseous energy measurement of −20.09 kcal/mol. Utilising the pharmaceutical's solvation energy value, its solubility in the aqueous phase was determined. The profoundly positively charged SiGDY sheet and IBP underwent substantial charge transfer, engendering the essential binding energy for IBP adherence. The electrical conductivity of SiGDY underwent a noteworthy increase of roughly 26.41 percent upon the attachment of IBP.Display full sizeKEYWORDS: Ibuprofenconductivitysolubilityadsorption Disclosure statementNo potential conflict of interest was reported by the author(s).