Prediction of anti-Flaviviral drugs against zika virus using Degree-Based Topological indices in QSPR Modeling

This research focuses on a set of potential therapeutic drugs active against the Zika virus,
namely Mefloquine, Sertraline, Niclosamide, Tizoxanide, PHA-690509, Ribavirin, Emricasan, and
Sofosbuvir. In this work, several degree-based topological indices were computed for these
compounds, and quantitative structure–property relationship (QSPR) models were developed using line
arregression techniques. These models were used to explore the relationship between molecular
structure and twelve selected physicochemical properties. The analysis indicates that the Randic index
?(?) provides the most accurate predictions for boiling point, enthalpy of vaporization, flash point, and
molar volume. The first Zagreb index ? 1 (?) shows strong predictive performance for molar refractivity
and polarizability, while the hyper-Zagreb index ?(?) effectively estimates surface tension.
Furthermore, both the Sombor ?(?) and geometric–arithmetic ??(?) indices exhibit consistent
correlations across various physicochemical parameters, highlighting their broad applicability in
molecular property prediction.