Spectral Energy and QSPR Investigation of Selected Antiviral Compounds Using Graph‐Theoretical Descriptors of Antiviral Drugs Targeting SARS‐CoV‐2

ABSTRACT Viral infections are associated with diverse health complications and represent a major public health concern. Herpes simplex virus and severe acute respiratory syndrome, belonging to distinct viral families, have attracted considerable attention due to their global prevalence and impact on human health. Various pharmacological agents are used to treat these infections; among them, lopinavir, oseltamivir, molnupiravir, hydroxychloroquine, arbidol, remdesivir, ritonavir, and thalidomide have demonstrated significant therapeutic potential and have therefore attracted considerable attention in pharmaceutical research. The absolute sum of the eigenvalues of the adjacency, First Zagreb, Second Zagreb, and Sombor matrices defines the energy (), First Zagreb energy (), Second Zagreb energy (), and Sombor energy () of the corresponding molecular graphs, reflecting essential physicochemical characteristics. In this study, we compute these energy descriptors for the selected antiviral agents and investigate their relationships with fundamental physicochemical properties. Furthermore, regression models are developed based on the computed descriptors, and the predictive relationships are illustrated using line and bar graph visualizations.