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ORIGINAL RESEARCH article
Front. Chem.
Sec. Chemical Physics and Physical Chemistry
Volume 13 - 2025 | doi: 10.3389/fchem.2025.1536199
Computation of Domination Degree-Based Topological Indices Using Python and QSPR Analysis of Physicochemical and ADMET Properties for Heart Disease Drugs
Provisionally accepted
Geethu Kuriachan 
Parthiban A *- Vellore Institute of Technology (VIT), Vellore, India, Vellore, India
Heart disease is a leading cause of death worldwide, highlighting the need for effective treatments for hypertension, arrhythmias, and high cholesterol. This study applies chemical graph theory to analyze the properties of seventeen heart disease drugs by evaluating minimal dominating sets and counting node appearances in these sets. Using Python, six domination degree-based topological indices from the ϕ d -polynomial are computed. Regression analysis, including curvilinear and multilinear models, identified correlations between these indices and the physicochemical and ADMET properties of these drugs. QSPR models are developed to assess the ability of these indices to predict key properties, offering insights into their effectiveness for drug design.
Keywords: Domination degree, Minimal dominating sets, domination topological indices, ADMET properties, QSPR study. 2010 MSC: 05C69, 05C85, 05C90, 05C92
Received: 28 Nov 2024; Accepted: 17 Feb 2025.
Copyright: © 2025 Kuriachan and A. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence:
Parthiban A, Vellore Institute of Technology (VIT), Vellore, India, Vellore, India
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