Rasheed Muhammad Waheed, Mahboob Abid, Hanif Iqra
Department of Mathematics, Division of Science and Technology, University of Education, Lahore, Pakistan.
Front Chem. 2024 May 27;12:1383206. doi: 10.3389/fchem.2024.1383206. eCollection 2024.
Topological descriptors are numerical results generated from the structure of a chemical graph that are useful in identifying the physicochemical characteristics of a wide range of drugs. The introduction of molecular descriptors advances quantitative structure-property relationship research. This article focuses on the nine degree-based topological indices and the linear regression model of the eye infection drugs. We introduced two new indices, namely, the "first revised Randic index" and the "second revised Randic index, for the analysis of eye infection drugs. Topological indices are calculated by using edge partitioning, vertex degree counting, and vertex degree labeling. This analysis is done with a scientific calculator and then authenticated with Matlab, a potent tool for examining data. The experimental data and results of the topological indices serve as inputs for the statistical computations and provide the values of intercepts, slopes, and correlation coefficients. All the correlations for the eye-infection drugs are positive, indicating a direct relationship between the experimental and estimated results of the drugs. There are significant results of the p-test for all of the characteristics of eye infection, such as molecular weight, boiling point, enthalpy, flash point, molar refraction, and molar volume, that validate the accuracy of the computations. A significant link was determined in this study between the defined indices with two properties: molar weight and molar refraction. The molar weight and molar refraction have a correlation coefficient ranging from 0.9. These results demonstrate a strong association between the indices and the properties under investigation. The linear regression approach is a valuable tool for chemists and pharmacists to obtain data about different medicines quickly and cost-effectively.
拓扑描述符是从化学图结构生成的数值结果，有助于识别多种药物的物理化学特征。分子描述符的引入推动了定量构效关系研究。本文重点关注基于度数的九个拓扑指数以及眼部感染药物的线性回归模型。我们引入了两个新指数，即“第一修正的兰迪奇指数”和“第二修正的兰迪奇指数”，用于眼部感染药物的分析。拓扑指数通过边划分、顶点度数计数和顶点度数标记来计算。此分析使用科学计算器完成，然后用Matlab（一种用于检查数据的强大工具）进行验证。拓扑指数的实验数据和结果作为统计计算的输入，并提供截距、斜率和相关系数的值。所有眼部感染药物的相关性均为正，表明药物的实验结果与估计结果之间存在直接关系。对于眼部感染的所有特征，如分子量、沸点、焓、闪点、摩尔折射和摩尔体积，p检验都有显著结果，验证了计算的准确性。本研究确定了所定义的指数与两个性质（分子量和摩尔折射）之间存在显著联系。分子量和摩尔折射的相关系数范围为0.9。这些结果表明指数与所研究的性质之间存在很强的关联。线性回归方法是化学家和药剂师快速且经济高效地获取不同药物数据的宝贵工具。
