A QSPR study using Sombor-type topological indices with applications to hyaluronic acid conjugates

Abstract

Analysis of the molecular structure of drugs through graph theory modeling enables us to comprehend their biological and physicochemical characteristics. The Quantitative Structure-Property Relationship (QSPR) model connects physicochemical properties to its molecular structure using molecular descriptors. One of the molecular descriptors employed in studying QSPR models for drugs involves using topological indices. These indices allow for a numerical assessment of the molecular characteristics of drugs through computational methods. Two molecular structures of anticancer drugs of the Hyaluronic Acid-Curcumin/ Paclitaxel conjugates are investigated by computing the Sombor-type indices. We model the molecular structures to molecular graphs and analyze their properties using graph theory. We employ the edge-partition method to streamline calculations of topological indices. Utilizing a computer-based approach and MATLAB programming, we validate proven Sombor-type topological indices. Additionally, we developed QSPR models to assess effectiveness by correlating topological indices with some specific physicochemical features of the drugs.