Characterization of tricyclic anti-depressant drugs efficacy via topological indices
Abstract Within the context of graph theory, a topological index serves as a numerical descriptor that encapsulates the physicochemical properties of a chemical graph. These are particularly useful in cheminformatics, where they serve as a compact representation of the molecule’s structure, capturin...
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Nature Portfolio
2025-07-01
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| Series: | Scientific Reports |
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| Online Access: | https://doi.org/10.1038/s41598-025-05045-6 |
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| author | Simran Kour J. Ravi Sankar |
| author_facet | Simran Kour J. Ravi Sankar |
| author_sort | Simran Kour |
| collection | DOAJ |
| description | Abstract Within the context of graph theory, a topological index serves as a numerical descriptor that encapsulates the physicochemical properties of a chemical graph. These are particularly useful in cheminformatics, where they serve as a compact representation of the molecule’s structure, capturing various physicochemical properties such as molecular size, shape, branching, and connectivity. These studies are pivotal in the initial phases of drug development, facilitating the identification and optimization of potential pharmaceutical drugs. In this paper, we discuss a range of distance-based topological indices applied to a selection of tricyclic anti-depressant drugs aiming to understand their physicochemical characteristics. Additionally, the quantitative structure–property relationship (QSPR) analysis is explored for distance-based topological indices aim to predict how changes in chemical structure might influence the efficacy and potency of these drugs. |
| format | Article |
| id | doaj-art-446ae6a5d0b74d1bb9de427cdd08bcf7 |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-446ae6a5d0b74d1bb9de427cdd08bcf72025-08-20T03:38:15ZengNature PortfolioScientific Reports2045-23222025-07-0115111310.1038/s41598-025-05045-6Characterization of tricyclic anti-depressant drugs efficacy via topological indicesSimran Kour0J. Ravi Sankar1Department of Mathematics, School of Advanced Sciences, Vellore Institute of TechnologyDepartment of Mathematics, School of Advanced Sciences, Vellore Institute of TechnologyAbstract Within the context of graph theory, a topological index serves as a numerical descriptor that encapsulates the physicochemical properties of a chemical graph. These are particularly useful in cheminformatics, where they serve as a compact representation of the molecule’s structure, capturing various physicochemical properties such as molecular size, shape, branching, and connectivity. These studies are pivotal in the initial phases of drug development, facilitating the identification and optimization of potential pharmaceutical drugs. In this paper, we discuss a range of distance-based topological indices applied to a selection of tricyclic anti-depressant drugs aiming to understand their physicochemical characteristics. Additionally, the quantitative structure–property relationship (QSPR) analysis is explored for distance-based topological indices aim to predict how changes in chemical structure might influence the efficacy and potency of these drugs.https://doi.org/10.1038/s41598-025-05045-6Tricyclic anti-depressant drugsQSPR analysisDistance-based topological indicesPython programming |
| spellingShingle | Simran Kour J. Ravi Sankar Characterization of tricyclic anti-depressant drugs efficacy via topological indices Scientific Reports Tricyclic anti-depressant drugs QSPR analysis Distance-based topological indices Python programming |
| title | Characterization of tricyclic anti-depressant drugs efficacy via topological indices |
| title_full | Characterization of tricyclic anti-depressant drugs efficacy via topological indices |
| title_fullStr | Characterization of tricyclic anti-depressant drugs efficacy via topological indices |
| title_full_unstemmed | Characterization of tricyclic anti-depressant drugs efficacy via topological indices |
| title_short | Characterization of tricyclic anti-depressant drugs efficacy via topological indices |
| title_sort | characterization of tricyclic anti depressant drugs efficacy via topological indices |
| topic | Tricyclic anti-depressant drugs QSPR analysis Distance-based topological indices Python programming |
| url | https://doi.org/10.1038/s41598-025-05045-6 |
| work_keys_str_mv | AT simrankour characterizationoftricyclicantidepressantdrugsefficacyviatopologicalindices AT jravisankar characterizationoftricyclicantidepressantdrugsefficacyviatopologicalindices |