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

IF 1.8 4区物理与天体物理 Q4 CHEMISTRY, PHYSICAL The European Physical Journal E Pub Date : 2024-05-12 DOI:10.1140/epje/s10189-024-00427-6

Sujata T. Timmanaikar, Sakander Hayat, Sunilkumar M. Hosamani, Shabana Banu

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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.

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

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利用图形拓扑指数建立香豆素和香豆素相关化合物在癌症药物治疗中的结构-性能模型。

香豆素是一类无色结晶的含氧杂环化合物，最初发现于植物双翅目香豆属植物，最近的一项研究调查了它们在癌症药物治疗中的定量结构-活性关系（QSAR）。这项研究利用图论分子描述符（也称为拓扑指数）作为分子图中嵌入的化学结构的数字表示方法。这些从分子图中得出的描述符在定量结构-性质关系（QSPR）分析中起着举足轻重的作用。本文研究了香豆素分子图集中的巴尔班指数、连接偏心指数、偏心连通指数、谐波指数、超萨格勒布指数、第一路径萨格勒布指数、第二路径萨格勒布指数、兰迪克指数、总连通指数、图能量和拉普拉卡能量之间的相互关系。研究发现，这几对基于度的指数高度相互关联。分析了这些分子描述符在结构-沸点建模中的应用。最后，得到了所考虑的分子描述符与香豆素和香豆素相关化合物的理化性质之间的曲线线性回归。

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来源期刊

The European Physical Journal E CHEMISTRY, PHYSICAL-MATERIALS SCIENCE, MULTIDISCIPLINARY

CiteScore

2.60

自引率

5.60%

发文量

审稿时长

3 months

期刊介绍： EPJ E publishes papers describing advances in the understanding of physical aspects of Soft, Liquid and Living Systems. Soft matter is a generic term for a large group of condensed, often heterogeneous systems -- often also called complex fluids -- that display a large response to weak external perturbations and that possess properties governed by slow internal dynamics. Flowing matter refers to all systems that can actually flow, from simple to multiphase liquids, from foams to granular matter. Living matter concerns the new physics that emerges from novel insights into the properties and behaviours of living systems. Furthermore, it aims at developing new concepts and quantitative approaches for the study of biological phenomena. Approaches from soft matter physics and statistical physics play a key role in this research. The journal includes reports of experimental, computational and theoretical studies and appeals to the broad interdisciplinary communities including physics, chemistry, biology, mathematics and materials science.