Graph Energy Variants and Topological Indices in Platinum Anticancer Drug Design: Mathematical Insights and Computational Analysis with DFT and QTAIM
In this paper, we present a new approach that explores the application of graph energy variants in chemistry, specifically in the development of platinum anticancer drugs. While previous energy variants have been proposed without considering their direct relevance to chemistry, our study focuses on...
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| Format: | Article |
| Language: | English |
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Wiley
2023-01-01
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| Series: | Journal of Mathematics |
| Online Access: | http://dx.doi.org/10.1155/2023/5931820 |
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| author | Suha Wazzan Nurten Urlu Ozalan |
| author_facet | Suha Wazzan Nurten Urlu Ozalan |
| author_sort | Suha Wazzan |
| collection | DOAJ |
| description | In this paper, we present a new approach that explores the application of graph energy variants in chemistry, specifically in the development of platinum anticancer drugs. While previous energy variants have been proposed without considering their direct relevance to chemistry, our study focuses on two key aspects. First, we investigate the correlation between seven degree-based and four distance-based topological indices and their corresponding energies in platinum anticancer drugs. Furthermore, we mathematically analyze the properties of these energies, establishing upper and lower bounds that can be generalized to other structures. Second, we examine the possibility of utilizing the energies of these topological indices as structural descriptors. Our research showcases promising results, suggesting potential improvements in the future manufacturing of anticancer drugs. In addition, we employ density functional theory DFT calculations to optimize the molecular structures of platinum anticancer drugs and identify local reactive sites using Fukui functions. Quantum theory of atoms in molecules QTAIM was carried out at the bond critical point BCP, to reveal the nature of the intermolecular interactions in the investigated ten Pt anticancer drugs, especially, the nature of bonds between Pt atoms and their bond atoms. Overall, this study presents an innovative approach that bridges graph energies, topological indices, and DFT with the properties (physical and chemical) of platinum anticancer drugs, offering insights into their molecular properties and potential for enhanced drug design. |
| format | Article |
| id | doaj-art-60472e9bd0f045de80b6039fc9d6f673 |
| institution | Kabale University |
| issn | 2314-4785 |
| language | English |
| publishDate | 2023-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Mathematics |
| spelling | doaj-art-60472e9bd0f045de80b6039fc9d6f6732025-02-03T06:47:40ZengWileyJournal of Mathematics2314-47852023-01-01202310.1155/2023/5931820Graph Energy Variants and Topological Indices in Platinum Anticancer Drug Design: Mathematical Insights and Computational Analysis with DFT and QTAIMSuha Wazzan0Nurten Urlu Ozalan1Department of MathematicsEngineering and Natural Science FacultyIn this paper, we present a new approach that explores the application of graph energy variants in chemistry, specifically in the development of platinum anticancer drugs. While previous energy variants have been proposed without considering their direct relevance to chemistry, our study focuses on two key aspects. First, we investigate the correlation between seven degree-based and four distance-based topological indices and their corresponding energies in platinum anticancer drugs. Furthermore, we mathematically analyze the properties of these energies, establishing upper and lower bounds that can be generalized to other structures. Second, we examine the possibility of utilizing the energies of these topological indices as structural descriptors. Our research showcases promising results, suggesting potential improvements in the future manufacturing of anticancer drugs. In addition, we employ density functional theory DFT calculations to optimize the molecular structures of platinum anticancer drugs and identify local reactive sites using Fukui functions. Quantum theory of atoms in molecules QTAIM was carried out at the bond critical point BCP, to reveal the nature of the intermolecular interactions in the investigated ten Pt anticancer drugs, especially, the nature of bonds between Pt atoms and their bond atoms. Overall, this study presents an innovative approach that bridges graph energies, topological indices, and DFT with the properties (physical and chemical) of platinum anticancer drugs, offering insights into their molecular properties and potential for enhanced drug design.http://dx.doi.org/10.1155/2023/5931820 |
| spellingShingle | Suha Wazzan Nurten Urlu Ozalan Graph Energy Variants and Topological Indices in Platinum Anticancer Drug Design: Mathematical Insights and Computational Analysis with DFT and QTAIM Journal of Mathematics |
| title | Graph Energy Variants and Topological Indices in Platinum Anticancer Drug Design: Mathematical Insights and Computational Analysis with DFT and QTAIM |
| title_full | Graph Energy Variants and Topological Indices in Platinum Anticancer Drug Design: Mathematical Insights and Computational Analysis with DFT and QTAIM |
| title_fullStr | Graph Energy Variants and Topological Indices in Platinum Anticancer Drug Design: Mathematical Insights and Computational Analysis with DFT and QTAIM |
| title_full_unstemmed | Graph Energy Variants and Topological Indices in Platinum Anticancer Drug Design: Mathematical Insights and Computational Analysis with DFT and QTAIM |
| title_short | Graph Energy Variants and Topological Indices in Platinum Anticancer Drug Design: Mathematical Insights and Computational Analysis with DFT and QTAIM |
| title_sort | graph energy variants and topological indices in platinum anticancer drug design mathematical insights and computational analysis with dft and qtaim |
| url | http://dx.doi.org/10.1155/2023/5931820 |
| work_keys_str_mv | AT suhawazzan graphenergyvariantsandtopologicalindicesinplatinumanticancerdrugdesignmathematicalinsightsandcomputationalanalysiswithdftandqtaim AT nurtenurluozalan graphenergyvariantsandtopologicalindicesinplatinumanticancerdrugdesignmathematicalinsightsandcomputationalanalysiswithdftandqtaim |