关于某些纳米星树枝状大分子家族的拓扑指数
On Topological Indices of Certain Families of Nanostar Dendrimers.
作者信息
Husin Mohamad Nazri, Hasni Roslan, Arif Nabeel Ezzulddin, Imran Muhammad
机构信息
School of Informatics and Applied Mathematics, University Malaysia Terengganu, Kuala Terengganu, Terengganu 21030, Malaysia.
Department of Mathematics, College of Computer Sciences and Mathematics, Tikrit University, Tikrit 34001, Iraq.
出版信息
Molecules. 2016 Jun 24;21(7):821. doi: 10.3390/molecules21070821.
A topological index of graph G is a numerical parameter related to G which characterizes its molecular topology and is usually graph invariant. In the field of quantitative structure-activity (QSAR)/quantitative structure-activity structure-property (QSPR) research, theoretical properties of the chemical compounds and their molecular topological indices such as the Randić connectivity index, atom-bond connectivity (ABC) index and geometric-arithmetic (GA) index are used to predict the bioactivity of different chemical compounds. A dendrimer is an artificially manufactured or synthesized molecule built up from the branched units called monomers. In this paper, the fourth version of ABC index and the fifth version of GA index of certain families of nanostar dendrimers are investigated. We derive the analytical closed formulas for these families of nanostar dendrimers. The obtained results can be of use in molecular data mining, particularly in researching the uniqueness of tested (hyper-branched) molecular graphs.
图G的拓扑指数是与G相关的一个数值参数，它表征其分子拓扑结构，且通常是图不变量。在定量构效关系（QSAR）/定量构性关系（QSPR）研究领域，化合物的理论性质及其分子拓扑指数，如兰迪奇连接性指数、原子键连接性（ABC）指数和几何算术（GA）指数，被用于预测不同化合物的生物活性。树枝状大分子是一种由称为单体的分支单元构建而成的人工制造或合成分子。本文研究了某些纳米星树枝状大分子家族的第四版ABC指数和第五版GA指数。我们推导了这些纳米星树枝状大分子家族的解析封闭公式。所得结果可用于分子数据挖掘，特别是在研究测试（超支化）分子图的独特性方面。
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