Schiff bases have high capabilities in preventing and inhibiting metal corrosion in various corrosive solutions. The conventional Quantitative Structure-Activity Relationship (QSAR), is known as a worthwhile model to foretell corrosion inhibition efficiency. The corrosion inhibition efficiency of ano-Vanillin-based Schiff base namely (2-Hydroxy-3-methoxybenzylideneamino)-3- methylbutanoic acid was studied using density functional theory (DFT) calculations, ADMET studies, and QSAR approach. The o-Vanillin based on Schiff base was laboratory prepared, 2-Hydroxy-3- methoxybenzylideneamino-3-methylbutanoic acid was evaluated as corrosion inhibitors for low carbon steel in acid medium and antifungal agents against Aspergillus Niger (7BLY), AspergillusFlavus (4YNT), and AspergillusFumigatus (5UQU). Three techniques were used for the corrosion inhibition evaluation, namely; weight loss, polarization, and electrochemical impedance. The results showed that the prepared compounds have good antifungal activities against the Aspergillus Niger (7BLY), Aspergillus Flavus (4YNT), and AspergillusFumigatus (5UQU) proteins as well as have high efficiency as corrosion inhibitors for carbon steel in 1 M HCl.The results obtained through QSAR werein better agreement with experimental inhibition efficiency values.

Schiff bases, QSAR, Corrosion inhibition, DFT, ADMET, Docking, Electrochemical studies, and Antifungal activity