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Density functional theory study of the corrosion inhibition performance of 6-mercaptopurine and 6-thioguanine expired drugs toward the aluminium (111) surface
The potentiality of the 6-mercaptopurine (MP) and 6-thioguanine (TG) expired drugs toward the corrosion inhibition of the aluminium (Al) (111) surface was widely investigated using a series of density functional theory (DFT) calculations. A competition between the anti-corrosive features of the stud...
Autores principales: | , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10548435/ https://www.ncbi.nlm.nih.gov/pubmed/37799306 http://dx.doi.org/10.1039/d3ra04954j |
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author | Ibrahim, Mahmoud A. A. Moussa, Nayra A. M. Mahmoud, Amna H. M. Sayed, Shaban R. M. Sidhom, Peter A. Abd El-Rahman, Mohamed K. Shoeib, Tamer Mohamed, Lamiaa A. |
author_facet | Ibrahim, Mahmoud A. A. Moussa, Nayra A. M. Mahmoud, Amna H. M. Sayed, Shaban R. M. Sidhom, Peter A. Abd El-Rahman, Mohamed K. Shoeib, Tamer Mohamed, Lamiaa A. |
author_sort | Ibrahim, Mahmoud A. A. |
collection | PubMed |
description | The potentiality of the 6-mercaptopurine (MP) and 6-thioguanine (TG) expired drugs toward the corrosion inhibition of the aluminium (Al) (111) surface was widely investigated using a series of density functional theory (DFT) calculations. A competition between the anti-corrosive features of the studied drugs in the gas and aqueous phases was conducted on both neutral and protonated forms by means of quantum mechanical descriptors. The results of the electrostatic potential analysis demonstrated the prominent nucleophilic nature of the sulfur and nitrogen atoms over the structures of the examined drugs. The frontier molecular orbital theory findings outlined the higher preferability of TG over MP as a corrosion inhibitor. Upon determining the most beneficial configurations of the MP/TG⋯Al (111) complexes, first-principles molecular dynamics simulations were executed. Interestingly, the competence of the TG drug in the corrosion inhibition process of Al (111) was more extensive than that of the MP one, which was confirmed by the interaction energy values of −1.79 and −1.64 eV, respectively. Upon obtaining the relaxed complexes, the effect of the presence of water solvent on the adsorption process was studied. These findings provide a foundation for developing green anti-corrosive inhibitors for the aluminium surface. |
format | Online Article Text |
id | pubmed-10548435 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-105484352023-10-05 Density functional theory study of the corrosion inhibition performance of 6-mercaptopurine and 6-thioguanine expired drugs toward the aluminium (111) surface Ibrahim, Mahmoud A. A. Moussa, Nayra A. M. Mahmoud, Amna H. M. Sayed, Shaban R. M. Sidhom, Peter A. Abd El-Rahman, Mohamed K. Shoeib, Tamer Mohamed, Lamiaa A. RSC Adv Chemistry The potentiality of the 6-mercaptopurine (MP) and 6-thioguanine (TG) expired drugs toward the corrosion inhibition of the aluminium (Al) (111) surface was widely investigated using a series of density functional theory (DFT) calculations. A competition between the anti-corrosive features of the studied drugs in the gas and aqueous phases was conducted on both neutral and protonated forms by means of quantum mechanical descriptors. The results of the electrostatic potential analysis demonstrated the prominent nucleophilic nature of the sulfur and nitrogen atoms over the structures of the examined drugs. The frontier molecular orbital theory findings outlined the higher preferability of TG over MP as a corrosion inhibitor. Upon determining the most beneficial configurations of the MP/TG⋯Al (111) complexes, first-principles molecular dynamics simulations were executed. Interestingly, the competence of the TG drug in the corrosion inhibition process of Al (111) was more extensive than that of the MP one, which was confirmed by the interaction energy values of −1.79 and −1.64 eV, respectively. Upon obtaining the relaxed complexes, the effect of the presence of water solvent on the adsorption process was studied. These findings provide a foundation for developing green anti-corrosive inhibitors for the aluminium surface. The Royal Society of Chemistry 2023-10-04 /pmc/articles/PMC10548435/ /pubmed/37799306 http://dx.doi.org/10.1039/d3ra04954j Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/ |
spellingShingle | Chemistry Ibrahim, Mahmoud A. A. Moussa, Nayra A. M. Mahmoud, Amna H. M. Sayed, Shaban R. M. Sidhom, Peter A. Abd El-Rahman, Mohamed K. Shoeib, Tamer Mohamed, Lamiaa A. Density functional theory study of the corrosion inhibition performance of 6-mercaptopurine and 6-thioguanine expired drugs toward the aluminium (111) surface |
title | Density functional theory study of the corrosion inhibition performance of 6-mercaptopurine and 6-thioguanine expired drugs toward the aluminium (111) surface |
title_full | Density functional theory study of the corrosion inhibition performance of 6-mercaptopurine and 6-thioguanine expired drugs toward the aluminium (111) surface |
title_fullStr | Density functional theory study of the corrosion inhibition performance of 6-mercaptopurine and 6-thioguanine expired drugs toward the aluminium (111) surface |
title_full_unstemmed | Density functional theory study of the corrosion inhibition performance of 6-mercaptopurine and 6-thioguanine expired drugs toward the aluminium (111) surface |
title_short | Density functional theory study of the corrosion inhibition performance of 6-mercaptopurine and 6-thioguanine expired drugs toward the aluminium (111) surface |
title_sort | density functional theory study of the corrosion inhibition performance of 6-mercaptopurine and 6-thioguanine expired drugs toward the aluminium (111) surface |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10548435/ https://www.ncbi.nlm.nih.gov/pubmed/37799306 http://dx.doi.org/10.1039/d3ra04954j |
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