Some degree-based topological indices of the molecular structure of drugs in the treatment RNA-viruses

The topological index is a molecular descriptor used to study the Quantitative Structure- Property Relationship (QSPR) study of drugs to examine their molecular characteristics by graph theory modeling. Predicting a drug’s mechanism of action through theoretical evaluation of its molecular structure speeds up the process of finding and developing new medications. In this study, we analyse the structure of several drugs, namely Oseltamivir, Favipiravir, and Chloroquine in the treatment of RNA viruses by computing some new topological indices. Through graph theory, we derive precise formulas for these topological indices of both the molecular graph and its corresponding line graph. The accuracy and validity of the obtained results are rigorously evaluated using computational tools like Matlab and Mathematica.