{"title":"Investigation molecular structure of anticancer drug with topological indices","authors":"Lei Huang , Akbar Jahanbani , Xuewu Zuo","doi":"10.1016/j.compbiomed.2024.108806","DOIUrl":null,"url":null,"abstract":"<div><p>A crucial consideration in examining the physicochemical characteristics of chemical compound structures is topological indices. In addition, topological indices will serve as a description of a molecule under test by translating each molecule’s structure into a real number. In this paper, we calculate topological indices <span><math><mrow><msub><mrow><mi>T</mi></mrow><mrow><mrow><mo>(</mo><mi>α</mi><mo>,</mo><mi>β</mi><mo>)</mo></mrow></mrow></msub><mrow><mo>(</mo><mi>G</mi><mo>)</mo></mrow><mo>=</mo><msub><mrow><mo>∑</mo></mrow><mrow><mi>a</mi><mi>b</mi><mo>∈</mo><mi>E</mi><mrow><mo>(</mo><mi>G</mi><mo>)</mo></mrow></mrow></msub><msup><mrow><mfenced><mrow><msubsup><mrow><mi>d</mi></mrow><mrow><mi>a</mi></mrow><mrow><mi>α</mi></mrow></msubsup><mo>+</mo><msubsup><mrow><mi>d</mi></mrow><mrow><mi>b</mi></mrow><mrow><mi>α</mi></mrow></msubsup></mrow></mfenced></mrow><mrow><mi>β</mi></mrow></msup></mrow></math></span> and <span><math><mrow><mi>m</mi><mi>S</mi><msub><mrow><mi>O</mi></mrow><mrow><mi>α</mi></mrow></msub><mrow><mo>(</mo><mi>G</mi><mo>)</mo></mrow><mo>=</mo><msub><mrow><mo>∑</mo></mrow><mrow><mi>a</mi><mi>b</mi><mo>∈</mo><mi>E</mi><mrow><mo>(</mo><mi>G</mi><mo>)</mo></mrow></mrow></msub><msup><mrow><mfenced><mrow><mfrac><mrow><msubsup><mrow><mi>d</mi></mrow><mrow><mi>a</mi></mrow><mrow><mi>α</mi></mrow></msubsup><mo>+</mo><msubsup><mrow><mi>d</mi></mrow><mrow><mi>b</mi></mrow><mrow><mi>α</mi></mrow></msubsup></mrow><mrow><mn>2</mn></mrow></mfrac></mrow></mfenced></mrow><mrow><mn>1</mn><mo>/</mo><mi>α</mi></mrow></msup></mrow></math></span> for anticancer drugs, where <span><math><msub><mrow><mi>d</mi></mrow><mrow><mi>a</mi></mrow></msub></math></span> is the degree of vertex <span><math><mi>a</mi></math></span> in graph <span><math><mi>G</mi></math></span> and <span><math><mrow><mn>0</mn><mo>≠</mo><mi>α</mi><mo>,</mo><mi>β</mi><mo>∈</mo><mi>R</mi></mrow></math></span>. By choosing of parameters <span><math><mi>α</mi></math></span> and <span><math><mi>β</mi></math></span>, some of new/old results for topological indices are obtained. The results of this study may assist to chemists in identifying the chemical, physical and biological activity associated with them.</p></div>","PeriodicalId":10578,"journal":{"name":"Computers in biology and medicine","volume":null,"pages":null},"PeriodicalIF":7.0000,"publicationDate":"2024-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computers in biology and medicine","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0010482524008916","RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"BIOLOGY","Score":null,"Total":0}
引用次数: 0
Abstract
A crucial consideration in examining the physicochemical characteristics of chemical compound structures is topological indices. In addition, topological indices will serve as a description of a molecule under test by translating each molecule’s structure into a real number. In this paper, we calculate topological indices and for anticancer drugs, where is the degree of vertex in graph and . By choosing of parameters and , some of new/old results for topological indices are obtained. The results of this study may assist to chemists in identifying the chemical, physical and biological activity associated with them.
在研究化合物结构的物理化学特性时,拓扑指数是一个重要的考虑因素。此外,拓扑指数还可以将每个分子的结构转化为实数,作为对被测分子的描述。本文计算了抗癌药物的拓扑指数 T(α,β)(G)=∑ab∈E(G)daα+dbαβ 和 mSOα(G)=∑ab∈E(G)daα+dbα21/α,其中 da 是图 G 中顶点 a 的度,0≠α,β∈R。通过选择参数 α 和 β,得到了拓扑指数的一些新/旧结果。这项研究的结果可能有助于化学家确定与之相关的化学、物理和生物活性。
期刊介绍:
Computers in Biology and Medicine is an international forum for sharing groundbreaking advancements in the use of computers in bioscience and medicine. This journal serves as a medium for communicating essential research, instruction, ideas, and information regarding the rapidly evolving field of computer applications in these domains. By encouraging the exchange of knowledge, we aim to facilitate progress and innovation in the utilization of computers in biology and medicine.