Prediction of the corrosion inhibition efficiency and antibacterial activity of 1,2,4-oxadiazole derivatives using DFT and docking analysis: effect of alkoxy chain length

Synthesis of newly organic corrosion inhibitors may be costly and needs an experimental procedure to evaluate the inhibition efficiency. Therefore, pre-designing and theoretical calculations may be a powerful tool for initial inhibition performance. In the present work, the Density Functional Theory (DFT), Hartree-Fock (HF), and docking were performed on twelve new substituted oxadiazole derivatives. The calculated quantum chemical parameters were correlated to the inhibition efficiency. In addition, some physical values are studied, such as heat of formation and total energy. It is seen that disruption of electron density occurred due to increasing the alkyl length. Among the twelve studied inhibitors, the compound (12) named (4-(5-(p-tolyl)-1, 2, 4-oxadiazol-3-yl) phenyl-4-(dodecyloxy)benzoate) was recorded as an inhibitor against corrosion, while the compound 1 named (4-(5-(p-tolyl)-1, 2, 4-oxadiazol-3-yl) phenyl-4-methoxybenzoate) showed opposite effect towards bacterial and autodock calculations where it was better than other derivatives.