Graph Theoretic Modeling of Antibiotic Drugs - Correlating Topological Indices with Physicochemical Properties

Senbagamalar, J MVT; Ramani, M.S; Rashmanlou, Hossein; Mofidnakhaei, Farshid

doi:10.22080/cjms.2026.31302.1821

Graph Theoretic Modeling of Antibiotic Drugs - Correlating Topological Indices with Physicochemical Properties

Document Type : Research Articles

Authors

¹ Vel Nagar Avadi Chennai

² Department of Mathematics, M.O.P. Vaishnav College for Women, Chennai, India.

³ School of Physics, Damghan University, Damghan, Iran. 3 Canadian Quantum Research Center, 106-460 Doyle Ave, Kelowna, British Columbia V1Y 0C2 Canada

⁴ Department of Physics, Sar.C., Islamic Azad University, Sari, Iran;

10.22080/cjms.2026.31302.1821

Abstract

QSPR establishes a mathematical relationship between a molecular structure and its physicochemical characteristics. Topological indices can serve as effective tools for predicting the physicochemical
properties of chemical compounds, providing a useful alternative to time-consuming and laboratory testing. In this study, we established a QSPR relationship between topological indices and
antibacterial medications. Our analysis indicates that these properties can be predicted with high accuracy. Additionally, we computed the topological indices of antimicrobial drugs. By combining
these metrics with statistical modeling, this study aims to predict antibacterial efficacy and potentially aid in the discovery of novel antibiotic compounds that are more effective and less prone to resistance.
This study highlights that topological indices can inform the rational development and selection of antibiotics for future medical and therapeutic applications.

Keywords