Python-Based Computation of NSo(G) Energy: Bounds and QSPR Analysis on COVID-19 Drugs

In this paper, we introduce a novel variant of the Sombor matrix, denoted by , for a simple graph . This matrix is defined such that for vertices , the -entry is given by , where represents the degree of the vertex, and zerootherwise. Let denote the eigenvalues of with corresponding to the spectral radius, and let the associated Sombor energy be defined as the sum of the absolute values of these eigenvalues. We develop a Python-based computational framework to determine the spectrum and energy of and derive new upper and lower bounds for both and in terms of the first Zagreb index . As an application, we conduct a Quantitative Structure-Property Relationship (QSPR) analysis on a dataset comprising drugs used in the treatment of COVID-19, constructing linear regression models to explore the correlation between the physicochemical properties of these drugs and their corresponding values, with results illustrated through graphical representations