Synthesis, characterization, bioactivity and antioxidant properties of new acridine derivatives. Experimental and DFT studies

In the present work, two new Acridine Derivatives were synthesized and DFT calculations were carried out to study their molecular structure and spectral properties at B3LYP/MidiX level of theory in the water as solvent. Theoretical parameters were compared to experimental data and the results show that the chosen computational method can be used to predict other properties of the synthesized molecules. In order to infer scavenging activity of the new Acridine Derivatives Bond Dissociation Enthalpy (BDE), Ionization Potential (IP), Electron Affinities (EA), Hardness (η), Softness (S), Electronegativity (μ), Electrophilic Index (ω), Electron Donating Power (ω–), Electron Accepting Power (ω+) and Energy Gap (Eg) were calculated. These properties show that the new synthesis Acridines are a good antioxidant and can be used in pharmacology for development of anticancer drugs. Pharmacokinetic properties of the title compounds and their bioactivity were investigated.