https://doi.org/10.1140/epje/s10189-024-00427-6
Regular Article - Living Systems
Structure–property modeling of coumarins and coumarin-related compounds in pharmacotherapy of cancer by employing graphical topological indices
1
Department of Mathematics, Government Engineering College, 581 110, Haveri, India
2
Faculty of Science, Universiti Brunei Darussalam, Jln Tungku Link, 1410, Gadong, Brunei Darussalam
3
Department of Mathematics, Rani Channamma University, 591156, Belagavi, India
4
Department of Chemistry, Government Engineering College, 581110, Haveri, India
Received:
14
February
2024
Accepted:
23
April
2024
Published online:
12
May
2024
Coumarins, a subgroup of colorless and crystalline oxygenated heterocyclic compounds originally discovered in the plant Dipteryx odorata, were the subject of a recent study investigating their quantitative structure–activity relationship (QSAR) in cancer pharmacotherapy. This study utilized graph theoretical molecular descriptors, also known as topological indices, as a numerical representation method for the chemical structures embedded in molecular graphs. These descriptors, derived from molecular graphs, play a pivotal role in quantitative structure–property relationship (QSPR) analysis. In this paper, intercorrelation between the Balban index, connective eccentric index, eccentricity connectivity index, harmonic index, hyper Zagreb index, first path Zagreb index, second path Zagreb index, Randic index, sum connectivity index, graph energy and Laplacian energy is studied on the set of molecular graphs of coumarins. It is found that the pairs of degree-based indices are highly intercorrelated. The use of these molecular descriptors in structure–boiling point modeling was analyzed. Finally, the curve-linear regression between considered molecular descriptors with physicochemical properties of coumarins and coumarin-related compounds is obtained.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
