ORIGINAL RESEARCH article
Front. Chem.
Sec. Theoretical and Computational Chemistry
QSPR analysis using Stress sum based topological indices for predicting physicochemical properties of Hodgkin Lymphoma drugs
VIT University Chennai, Chennai, India
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Abstract
Molecular graph theory has been widely used to represent the structure of chemical com-pounds and to study their physicochemical properties. In this work, we introduce a set of stress sum-based indices and examine their usefulness in describing the structural characteristics of drugs used in Hodgkin lymphoma treatment. Eight stress sum-based indices were calculated for thirteen selected drug molecules. Their relationships with seven physicochemical proper-ties, namely boiling point, complexity, molecular weight, molar refraction, polar surface area, polarizability, and heavy atom count, were examined using Quantitative Structure–Property Relationship (QSPR) analysis. The correlation analysis of various indices supports the fact that the stress sum-based indices are efficient to capture the pertinent structural features of drug molecules and their application as molecular descriptors in QSPR studies. Additionally, these indices provide meaningful insights into the structural and physicochemical properties of drugs associated with Hodgkin lymphoma treatment. The findings of this study show promise for practical applications for drug design, structural optimization, and the repurposing of existing therapeutic compounds in the broader efforts of cancer pharmacology research.
Summary
Keywords
Leave one out cross validation, linear regression, Molecular graph, QSPR analysis, stress sum based topological indices
Received
13 July 2026
Accepted
11 August 2026
Copyright
© 2026 A, K and S. 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: Radha S
Disclaimer
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