QSPR analysis using stress sum based topological indices for predicting physicochemical properties of Hodgkin lymphoma drugs
TL;DR
A set of stress sum-based indices are introduced and their usefulness in describing the structural characteristics of drugs used in Hodgkin lymphoma treatment is examined and shows promise for practical applications for drug design, structural optimization, and the repurposing of existing therapeutic compounds in the broader efforts of cancer pharmacology research.
Abstract
Molecular graph theory has been widely used to represent the structure of chemical compounds 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 properties, 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.