Department of Mathematics, Vel Tech Rangarajan Dr. Sagunthala R & D Institute of Science and Technology, Chennai, 600062, Tamil Nadu, India.
Department of Mathematics, Chennai Institute of Technology (Autonomous), Chennai, 600069, Tamil Nadu, India.
Comb Chem High Throughput Screen. 2024;27(11):1629-1641. doi: 10.2174/0113862073274943231211110011.
Chemical graph theory has been used to mathematically model the various physical and biological aspects of chemical substances. A mathematical formulation that may be applied to any graph and can characterise a molecule structure is known as a topological index or molecular descriptor.
It is convenient and efficient to analyse the mathematical values and further research on various physical properties of a molecule based on these molecular descriptors. They provide useful alternatives to lengthy, expensive, and labour-intensive laboratory experiments. The topological indices can be used to predict the chemical structures, physicochemical properties, and biological activities using quantitative structure-activity relationships (QSARs) and quantitative structure-property relationships (QSPRs).
In this study, the molecular descriptors of the Dodeca-benzo-circumcorenene compounds are derived based on their corresponding molecular structures.
The computed indices are then compared graphically to study their relationship with the molecular structure and with each other..
化学图论已被用于对化学物质的各种物理和生物方面进行数学建模。一种可应用于任何图形并能描述分子结构的数学公式称为拓扑指数或分子描述符。
基于这些分子描述符，分析分子的数学值以及进一步研究各种物理性质既方便又高效。它们为冗长、昂贵且劳动密集型的实验室实验提供了有用的替代方案。拓扑指数可用于使用定量构效关系（QSARs）和定量构性关系（QSPRs）来预测化学结构、物理化学性质和生物活性。
在这项研究中，根据相应的分子结构推导出十二苯并环癸烯化合物的分子描述符。
然后通过图形比较计算得出的指数，以研究它们与分子结构以及彼此之间的关系。
