Investigating Graph Invariants for Predicting Properties of Chemical Structures of Antiviral Drugs

Abstract

In the study of the Quantitative Structure-Activity Relationship (QSAR) model, the topological index of a molecular structure as a molecular descriptor is used to analyze their molecular characteristics. Theoretical evaluation of the drug’s molecular structure helps to accelerate the process of design and discovery of drugs by understanding its mechanism of action. In this paper, we study the molecular structure of antiviral drugs, namely, Ritonavir and Lopinavir using the graph theory and the edge-partition approach. We determine the exact formula of some new Sombor-type topological indices and Sombor-type topological coindices of the molecular graph and line graph of the chemical structures of the antiviral drugs Ritonavir and Lopinavir. In this study, we apply Matlab and Mathematica software to evaluate the results and accuracy of calculations. The linear regression approach in the quantitative structure-property relationships model is used to investigate the relationships between Sombor indices and coindices and physicochemical properties.