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

ABSTRACT: 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 5a is showing that it might be efficient antioxidant candidate. The electrophilic reactive sites in 2a, 3a, 4a, 5a and 7a derivatives might be a

SUBMITTER: Irfan A 

PROVIDER: S-EPMC8626296 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature