Prediction and evaluation of pyrimidinones derivatives: DFT analysis, corrosion inhibition, and bioactivity studies
Analyzing binary heterocyclic pyrimidinones using density functional theory (DFT) calculations and Monte Carlo (MC) simulations, as well as assessing their ADME (Absorption, Distribution, Metabolism, and Excretion) and toxicological properties is the objective of this study. A DFT calculation at the...
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| Language: | English |
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Elsevier
2025-01-01
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| Series: | Results in Surfaces and Interfaces |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666845925000352 |
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| author | Ahmed M. Wahba Kamel Shoueir Abd El-Aziz S. Fouda |
| author_facet | Ahmed M. Wahba Kamel Shoueir Abd El-Aziz S. Fouda |
| author_sort | Ahmed M. Wahba |
| collection | DOAJ |
| description | Analyzing binary heterocyclic pyrimidinones using density functional theory (DFT) calculations and Monte Carlo (MC) simulations, as well as assessing their ADME (Absorption, Distribution, Metabolism, and Excretion) and toxicological properties is the objective of this study. A DFT calculation at the B3LYP/6-311G (d,p) level reveals key molecular descriptors, such as energy gap, electronegativity, and hardness, which show HM-1222 exhibits the highest reactivity, attributed to its favorable electronic properties, including a lower energy gap. Monte Carlo simulations demonstrate the adsorption behavior of these compounds on Cu and Al (111) surfaces, with HM-1221 and HM-1223 exhibiting strong interactions, suggesting effective corrosion inhibition. ADME analysis using the Molinspiration toolkit indicates favorable pharmacokinetic profiles for oral administration, while GUSAR software predicts low environmental toxicity levels. These findings underscore the potential of binary heterocyclic pyrimidinones as effective corrosion inhibitors and their suitability for further development in pharmaceutical applications. |
| format | Article |
| id | doaj-art-717ec8f61b964ea9a8584703a7d0ef4d |
| institution | DOAJ |
| issn | 2666-8459 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Surfaces and Interfaces |
| spelling | doaj-art-717ec8f61b964ea9a8584703a7d0ef4d2025-08-20T02:52:58ZengElsevierResults in Surfaces and Interfaces2666-84592025-01-011810044810.1016/j.rsurfi.2025.100448Prediction and evaluation of pyrimidinones derivatives: DFT analysis, corrosion inhibition, and bioactivity studiesAhmed M. Wahba0Kamel Shoueir1Abd El-Aziz S. Fouda2Medical Sciences & Preparatory Year Department, North Private College for Nursing, Arar, 73312, Northern Border, Kingdom of Saudi Arabia; Basic Science Department, Higher Institute of Engineering and Technology (HIET), Elmahala Elkobra, Egypt; Corresponding author. Medical Sciences & Preparatory Year Department, North Private College for Nursing, Arar, 73312, Northern Border, Saudi Arabia.Institute of Nanoscience & Nanotechnology, Kafrelsheikh University, 33516, Kafrelsheikh, EgyptDepartment of Chemistry, Faculty of Science, Mansoura University, Mansoura City, EgyptAnalyzing binary heterocyclic pyrimidinones using density functional theory (DFT) calculations and Monte Carlo (MC) simulations, as well as assessing their ADME (Absorption, Distribution, Metabolism, and Excretion) and toxicological properties is the objective of this study. A DFT calculation at the B3LYP/6-311G (d,p) level reveals key molecular descriptors, such as energy gap, electronegativity, and hardness, which show HM-1222 exhibits the highest reactivity, attributed to its favorable electronic properties, including a lower energy gap. Monte Carlo simulations demonstrate the adsorption behavior of these compounds on Cu and Al (111) surfaces, with HM-1221 and HM-1223 exhibiting strong interactions, suggesting effective corrosion inhibition. ADME analysis using the Molinspiration toolkit indicates favorable pharmacokinetic profiles for oral administration, while GUSAR software predicts low environmental toxicity levels. These findings underscore the potential of binary heterocyclic pyrimidinones as effective corrosion inhibitors and their suitability for further development in pharmaceutical applications.http://www.sciencedirect.com/science/article/pii/S2666845925000352PyrimidinonesCorrosionComputational studiesADMEGUSAR |
| spellingShingle | Ahmed M. Wahba Kamel Shoueir Abd El-Aziz S. Fouda Prediction and evaluation of pyrimidinones derivatives: DFT analysis, corrosion inhibition, and bioactivity studies Results in Surfaces and Interfaces Pyrimidinones Corrosion Computational studies ADME GUSAR |
| title | Prediction and evaluation of pyrimidinones derivatives: DFT analysis, corrosion inhibition, and bioactivity studies |
| title_full | Prediction and evaluation of pyrimidinones derivatives: DFT analysis, corrosion inhibition, and bioactivity studies |
| title_fullStr | Prediction and evaluation of pyrimidinones derivatives: DFT analysis, corrosion inhibition, and bioactivity studies |
| title_full_unstemmed | Prediction and evaluation of pyrimidinones derivatives: DFT analysis, corrosion inhibition, and bioactivity studies |
| title_short | Prediction and evaluation of pyrimidinones derivatives: DFT analysis, corrosion inhibition, and bioactivity studies |
| title_sort | prediction and evaluation of pyrimidinones derivatives dft analysis corrosion inhibition and bioactivity studies |
| topic | Pyrimidinones Corrosion Computational studies ADME GUSAR |
| url | http://www.sciencedirect.com/science/article/pii/S2666845925000352 |
| work_keys_str_mv | AT ahmedmwahba predictionandevaluationofpyrimidinonesderivativesdftanalysiscorrosioninhibitionandbioactivitystudies AT kamelshoueir predictionandevaluationofpyrimidinonesderivativesdftanalysiscorrosioninhibitionandbioactivitystudies AT abdelazizsfouda predictionandevaluationofpyrimidinonesderivativesdftanalysiscorrosioninhibitionandbioactivitystudies |