Antitumor and Antioxidant Activities of the New Synthesized Azomethine Derivatives: Experimental and Theoretical Investigations

In this study, the antioxidant property of eight new azomethine derivatives underwent theoretical and experimental investigations. Azomethines have antioxidant activity. This is the first time the molecular structures and antioxidant property of these derivatives have been studied. The molecular structures were optimized using Density functional theory (DFT). The Bond Dissociation Enthalpy (BDE), Mulliken Charges, NBO analysis, Ionization Potential (IP), Electron Affinities (EA), HOMO and LUMO energies, Hardness (η), Softness (S), Electronegativity (μ), Electrophilic Index (ω), Electron Donating Power (ω^-), Electron Accepting Power (ω⁺), and Energy Gap (Eg) were calculated in order to deduce scavenging action of the eight new synthesized azomethines (DIA-3,4,5,6,7,8,9,10). Spin density calculations and NBO analysis were also carried out to understand the antioxidant activity mechanism. These molecules have high antioxidant potential due to the planarity and formation of intramolecular hydrogen bonds. Experimental investigations establish high antioxidant and antitumor activities of the synthesized azomethine derivatives.