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Structure–property modeling of coumarins and coumarin-related compounds in pharmacotherapy of cancer by employing graphical topological indices

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Abstract

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.

Graphical abstract

Some of the coumarin-related anti-cancer compounds considered in this study

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Funding

Sakander Hayat is supported by UBD Faculty Research Grant (No. UBD/RSCH/1.4/FICBF(b)/2022/053). Sujata T. Timmanaikar’s research is catalyzed and supported by Vision Group on Science and Technology (VGST), Karnataka Science and Technology Promotion Society (KSTePS), Department of Science and Technology, Government of Karnataka, with scheme RGS/FSanctioned Year:2021-22. National Outstanding Youth Science Fund Project of National Natural Science Foundation of China (622260-101).

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Authors and Affiliations

  1. Department of Mathematics, Government Engineering College, Haveri, 581 110, India

    Sujata T. Timmanaikar

  2. Faculty of Science, Universiti Brunei Darussalam, Jln Tungku Link, Gadong, 1410, Brunei Darussalam

    Sakander Hayat

  3. Department of Mathematics, Rani Channamma University, Belagavi, 591156, India

    Sunilkumar M. Hosamani

  4. Department of Chemistry, Government Engineering College, Haveri, 581110, India

    Shabana Banu

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  1. Sujata T. Timmanaikar
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All authors contributed equally to the paper.

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Correspondence to Sakander Hayat.

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Timmanaikar, S.T., Hayat, S., Hosamani, S.M. et al. Structure–property modeling of coumarins and coumarin-related compounds in pharmacotherapy of cancer by employing graphical topological indices. Eur. Phys. J. E 47, 31 (2024). https://doi.org/10.1140/epje/s10189-024-00427-6

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