eng Science and Education Publishing American Journal of Materials Science and Engineering 2333-4673 2020-06-22 8 1 6 16 10.12691/ajmse-8-1-2 AJMSE2020812 article Theoretical Investigation of Two Antiabetics Drugs as Corrosion Inhibitors of Aluminium in 1.0 M HCl: Combining DFT and QSPR Calculations Mougo Andr¨¦ Tigori tigori20@yahoo.fr 1 Amadou Kouyat¨¦ 1 Assouma Dagri Cyrille 2 Victorien Kouakou 3 Paulin Marius Niamien 3 UFR Environnement, Universit¨¦ Jean Lorougnon Gu¨¦d¨¦, BP 150 Daloa, C?te d¡¯Ivoire UFR Sciences biologiques, Universit¨¦ P¨¦l¨¦foro Gon Coulibaly, BP 1328 Korhogo, C?te d¡¯Ivoire Laboratoire de Chimie Physique, Universit¨¦ F¨¦lix Houphou?t Boigny, 22 BP 582 Abidjan 22, C?te d¡¯Ivoire The behavior of two antidiabetic drugs namely N-[(butylamino) carbonyl]-4-methylbenzenesulfonamide or tolbutamide and N-(hexahydrocyclopentapyrrol-2(1H)-ylcarbamoyl)-4-methylbenzenesulfonamide or gliclazide was theoretically evaluated by the Density Functional Theory (DFT) and the Quantitative Structure Property Relationship (QSPR) methods. Theoretical calculations showed a clear correlation between the descriptor parameters and the inhibition efficicencies. It also permitted to identify the reactivity sites. The results reveal that the molecules studied are good inhibitors of aluminium corrosion in 1M hydrochloric acid. Finally, the Quantitative Structure Property Relationship allowed to find the appropriate set of parameters establishing the relationship between the inhibition efficiency and the molecular descriptors. http://pubs.sciepub.com/ajmse/8/1/2/ajmse-8-1-2.pdf tolbutamide gliclazide density functional theory quantitative structure property relationship