Exploration of electronic properties, radical scavenging activity and QSAR of oxadiazole derivatives by molecular docking and first-principles approaches.

Eight new oxadiazole derivatives were designed then geometries for ground state were optimized through Density Functional Theory (DFT) at B3LYP/6-31G** level. Single electron transfer mechanism has been studied to understand the antioxidant ability of the oxadiazole derivatives. Then molecular electrostatic potential and quantitative structure-activity relationship (QSAR) was probed. Additionally, we shed light on different molecular descriptors, e.g., electrophilicity(ω), electronegativity(χ), electrophilicity indices(ωi), hardness(η), softness(S) and chemical potential(μ).The smaller value of ionization potential for is showing that it might be efficient antioxidant candidate. The electrophilic reactive sites in , and derivatives might be a good choice for reactivity that would be advantageous to improve the biological activity. The polar surface area of , and derivatives was found < 60 A which is enlightening that these drugs might be suitable as orally active and for brain penetration. First-principles calculations and molecular docking results revealed that would lead to superior antioxidant activity.