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QSPR Study of Anti-Hepatitis Drugs using Degree-Based Topological Indices

Author Affiliations

  • 1Department of Mathematics, Government Science College, Chitradurga, Karnataka, India

Res. J. Recent Sci., Volume 15, Issue (3), Pages 72-82, July,2 (2026)

Abstract

Topological indices provide an effective approach to relate molecular structure with the physicochemical properties of pharmaceutical compounds. In this study, selected anti-hepatitis drugs are modelled as molecular graphs, where atoms and bonds are characterized as vertices and edges, respectively. Anti-hepatitis drugs are widely used in the treatment and management of viral hepatitis, and understanding their structural behaviour is important for predicting their physicochemical characteristics. Five degree-based topological descriptors are computed and utilized for quantitative structure–property relationship (QSPR) analysis. The correlations between these indices and selected physicochemical properties, including boiling point (BP), surface tension (ST), index of refraction (IR), molar refractivity (MR), and polar surface area (PSA), are examined. The results indicate that three of the five descriptors exhibit strong positive correlations with BP, MR, and PSA, whereas the remaining two descriptors show comparatively weaker relationships with these physicochemical properties. These findings demonstrate the effectiveness of selected topological descriptors in predicting physicochemical behavior and highlight the applicability of graph-theoretical methods in pharmaceutical research.

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