Department of Mathematics, Government Engineering College, Haveri, 581 110, India.
Faculty of Science, Universiti Brunei Darussalam, Jln Tungku Link, Gadong, 1410, Brunei Darussalam.
Eur Phys J E Soft Matter. 2024 May 12;47(5):31. doi: 10.1140/epje/s10189-024-00427-6.
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.
香豆素是无色结晶含氧杂环化合物的一个亚组，最初在植物黄檀中发现，最近的一项研究调查了它们在癌症药物治疗中的定量构效关系 (QSAR)。该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值表示方法。这些源自分子图的描述符在定量结构-性质关系 (QSPR) 分析中起着关键作用。在本文中，研究了香豆素分子图的 Balban 指数、连接偏心指数、偏心连接指数、调和指数、超扎格指数、第一路径扎格指数、第二路径扎格指数、Randic 指数、总连接指数、图能和拉普拉斯能之间的相互关系。结果发现，基于度的指数对高度相关。分析了这些分子描述符在结构沸点建模中的应用。最后，得到了考虑的分子描述符与香豆素和香豆素相关化合物的物理化学性质之间的曲线线性回归。
