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Computational approach for predicting the adsorption properties and inhibition of some antiretroviral drugs on copper corrosion in HNO3


Mougo André Tigori (1,*) orcid , Amadou Kouyaté (2) orcid , Victorien Kouakou (3) orcid , Paulin Marius Niamien (4) orcid , Albert Trokourey (5) orcid

(1) Unité de Formation et de Recherche Environnement, Université Jean Lorougnon Guédé, BP 150 Daloa, Côte d’Ivoire
(2) Unité de Formation et de Recherche Environnement, Université Jean Lorougnon Guédé, BP 150 Daloa, Côte d’Ivoire
(3) Laboratoire de Chimie Physique, Université Félix Houphouët Boigny, 22 BP 582 Abidjan 22, Côte d’Ivoire
(4) Laboratoire de Chimie Physique, Université Félix Houphouët Boigny, 22 BP 582 Abidjan 22, Côte d’Ivoire
(5) Laboratoire de Chimie Physique, Université Félix Houphouët Boigny, 22 BP 582 Abidjan 22, Côte d’Ivoire
(*) Corresponding Author

Received: 24 Jul 2020 | Revised: 22 Aug 2020 | Accepted: 23 Aug 2020 | Published: 30 Sep 2020 | Issue Date: September 2020

Abstract


The use of computational chemistry as an effective means of designing eco-friendly organic corrosion inhibitors has been greatly enhanced by the development of Density Functional Theory (DFT). In this study, the inhibitory activity of four antiretroviral drugs, namely, lamivudine, emtricitabine, didanosine and stavudine, was analyzed by this theory. The quantum chemical parameters/descriptors calculated using DFT at B3LYP/6-31G(d) level were used to explain the mechanism of electron transfer between the inhibitors and the copper surface. The results showed that these compounds adsorb on copper surface. It is important to consider the effect of films formed by the adsorption products. In addition, the Fukui functions and the dual descriptor were used as indicators to locate the electrophilic and nucleophilic attack sites within each compound. Finally, the DFT has enabled to accurately predict the adsorption properties and the good inhibition performance of the molecules in the solution studied.


Keywords


Corrosion; Adsorption; Eco-friendly; Antiretroviral; Dual descriptor; Density functional theory

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DOI: 10.5155/eurjchem.11.3.235-244.2011

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Funding information


Environmental Training and Research Unit of Jean Lorougnon Guédé University of Daloa, Côte d’Ivoire and The Laboratory of Physical Chemistry of Felix Houphouet Boigny University of Abidjan, Côte d’Ivoire.

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How to cite


Tigori, M.; Kouyaté, A.; Kouakou, V.; Niamien, P.; Trokourey, A. Eur. J. Chem. 2020, 11(3), 235-244. doi:10.5155/eurjchem.11.3.235-244.2011
Tigori, M.; Kouyaté, A.; Kouakou, V.; Niamien, P.; Trokourey, A. Computational approach for predicting the adsorption properties and inhibition of some antiretroviral drugs on copper corrosion in HNO3. Eur. J. Chem. 2020, 11(3), 235-244. doi:10.5155/eurjchem.11.3.235-244.2011
Tigori, M., Kouyaté, A., Kouakou, V., Niamien, P., & Trokourey, A. (2020). Computational approach for predicting the adsorption properties and inhibition of some antiretroviral drugs on copper corrosion in HNO3. European Journal of Chemistry, 11(3), 235-244. doi:10.5155/eurjchem.11.3.235-244.2011
Tigori, Mougo, Amadou Kouyaté, Victorien Kouakou, Paulin Marius Niamien, & Albert Trokourey. "Computational approach for predicting the adsorption properties and inhibition of some antiretroviral drugs on copper corrosion in HNO3." European Journal of Chemistry [Online], 11.3 (2020): 235-244. Web. 28 May. 2022
Tigori, Mougo, Kouyaté, Amadou, Kouakou, Victorien, Niamien, Paulin, AND Trokourey, Albert. "Computational approach for predicting the adsorption properties and inhibition of some antiretroviral drugs on copper corrosion in HNO3" European Journal of Chemistry [Online], Volume 11 Number 3 (30 September 2020)

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