Quantitative Structure-Property Relationship Analysis on Priority PAHs Using Certain Closed Neighbourhood Topological Indices

Q3 Biochemistry, Genetics and Molecular Biology

Biointerface Research in Applied Chemistry Pub Date : 2022-09-10 DOI:10.33263/briac134.306

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引用次数: 0

Abstract

Molecular structures and their physicochemical properties are related harmoniously. Having the potential uses in our everyday life, graph theory has become one of the most iconic and discussed areas of applied mathematics. Chemical graph theory (CGT) is a branch of graph theory that incorporates chemical aspects. The topological index (TI) is a well-defined graph-theoretical tool that offers a mathematical relationship with molecular structures and also characterizes their topology. TI has real-time applications such as isomer discrimination, drug design, QSPR, and QSAR studies in various domains of chemistry, including nanotechnology and biochemistry. Herein, seven closed neighborhood TIs are investigated. Using QSPR regression analysis, the chemical signature of the indices in predicting the physicochemical properties of priority polycyclic aromatic hydrocarbons (PAHs) is explored. These Tis exhibited a strong correlation with certain properties of priority PAHs. Certain statistical aspects of these indices are discussed, and the significant results have also been represented graphically.

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基于封闭邻域拓扑指标的优先多环芳烃定量构性关系分析

分子结构与其物理化学性质之间有着和谐的联系。图论在我们的日常生活中有着潜在的用途，它已经成为应用数学中最具标志性和最受讨论的领域之一。化学图论（CGT）是图论的一个分支，它包含了化学方面。拓扑指数（TI）是一种定义良好的图论工具，它提供了与分子结构的数学关系，并表征了它们的拓扑结构。TI在化学的各个领域（包括纳米技术和生物化学）具有实时应用，如异构体鉴别、药物设计、QSPR和QSAR研究。本文研究了七个闭邻域TI。利用QSPR回归分析，探讨了预测优先多环芳烃理化性质的指标的化学特征。这些Tis与优先PAHs的某些性质表现出强烈的相关性。讨论了这些指数的某些统计方面，并用图形表示了重要结果。

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来源期刊

Biointerface Research in Applied Chemistry CHEMISTRY, APPLIED-

CiteScore

4.80

自引率

0.00%

发文量

256

期刊介绍： Biointerface Research in Applied Chemistry is an international and interdisciplinary research journal that focuses on all aspects of nanoscience, bioscience and applied chemistry. Submissions are solicited in all topical areas, ranging from basic aspects of the science materials to practical applications of such materials. With 6 issues per year, the first one published on the 15th of February of 2011, Biointerface Research in Applied Chemistry is an open-access journal, making all research results freely available online. The aim is to publish original papers, short communications as well as review papers highlighting interdisciplinary research, the potential applications of the molecules and materials in the bio-field. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible.