A Theoretical Examination of the Antioxidant Activity of NH2, OMe, and tert-Butyl Sesamol Derivatives and Their Drug Delivery with C60 Nanocage

Abstract

The antioxidant activity of NH₂, OMe, and tert-butyl derivatives of sesamol and their drug delivery with C₆₀ were investigated in gas phase and water. Results show that, C₆₀ can interact with NH₂, OMe, and tert-butyl sesamol derivatives and their adsorptions are exothermic and possible from the energetic viewpoint. Results show that, replacing NH₂ sesamol derivative has high antioxidant activity and high interactions with C₆₀. Results show that, NH₂ and OMe substitutions can increase the antioxidant activity of sesamol. Results show that BDE an IP values of sesamol derivatives and their E_ad values have linear dependencies. Calculated results can be used to propose the novel sesamol derivatives with high antioxidant activity.