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

Mougo André Tigori; Amadou Kouyaté; Victorien Kouakou; Paulin Marius Niamien; Albert Trokourey

doi:10.5155/eurjchem.11.3.235-244.2011

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Published: Sep 30, 2020

DOI: https://doi.org/10.5155/eurjchem.11.3.235-244.2011

Keywords:

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

Section

Research Article

Issue

Vol. 11 No. 3 (2020): September 2020

Dates

Received 2020-07-24
Accepted 2020-08-23
Published 2020-09-30

Mougo André Tigori

Unité de Formation et de Recherche Environnement, Université Jean Lorougnon Guédé, BP 150 Daloa, Côte d’Ivoire

http://orcid.org/0000-0002-3722-7896

Amadou Kouyaté

Unité de Formation et de Recherche Environnement, Université Jean Lorougnon Guédé, BP 150 Daloa, Côte d’Ivoire

http://orcid.org/0000-0002-4102-5891

Victorien Kouakou

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

http://orcid.org/0000-0003-0716-8466

Paulin Marius Niamien

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

http://orcid.org/0000-0002-0744-9623

Albert Trokourey

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

http://orcid.org/0000-0001-7139-5976

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.

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(1)

Tigori, M. A.; Kouyaté, A.; Kouakou, V.; Niamien, P. M.; 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, 235-244.

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Supporting Agencies

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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