American Journal of Materials Science and Engineering
ISSN (Print): 2333-4665 ISSN (Online): 2333-4673 Website: Editor-in-chief: Dr. SRINIVASA VENKATESHAPPA CHIKKOL
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American Journal of Materials Science and Engineering. 2020, 8(1), 6-16
DOI: 10.12691/ajmse-8-1-2
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Theoretical Investigation of Two Antiabetics Drugs as Corrosion Inhibitors of Aluminium in 1.0 M HCl: Combining DFT and QSPR Calculations

Mougo André Tigori1, , Amadou Kouyaté1, Assouma Dagri Cyrille2, Victorien Kouakou3 and Paulin Marius Niamien3

1UFR Environnement, Université Jean Lorougnon Guédé, BP 150 Daloa, Côte d’Ivoire

2UFR Sciences biologiques, Université Péléforo Gon Coulibaly, BP 1328 Korhogo, Côte d’Ivoire

3Laboratoire de Chimie Physique, Université Félix Houphouët Boigny, 22 BP 582 Abidjan 22, Côte d’Ivoire

Pub. Date: June 22, 2020

Cite this paper:
Mougo André Tigori, Amadou Kouyaté, Assouma Dagri Cyrille, Victorien Kouakou and Paulin Marius Niamien. Theoretical Investigation of Two Antiabetics Drugs as Corrosion Inhibitors of Aluminium in 1.0 M HCl: Combining DFT and QSPR Calculations. American Journal of Materials Science and Engineering. 2020; 8(1):6-16. doi: 10.12691/ajmse-8-1-2


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.

tolbutamide gliclazide density functional theory quantitative structure property relationship

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