Topological indices and QSPR analysis of some chemical structures applied for the treatment of heart patients

Abstract

Abstract In this study, various beta‐blocker drugs used for heart disease were analyzed, and their degree‐based topological indices derived from the M‐polynomial were calculated. Linear and quadratic regression analysis was used to obtain quantitative structure‐property relationship models between the topological indices and eight the physicochemical properties of the drugs to determine their effectiveness. The results show that the harmonic index was the best predictor for boiling point, flashpoint, and enthalpy of vaporization, while the redefined third Zagreb index was effective for polarizability, molar refractivity, and molar volume. The inverse sum indeg index was found to be effective for molar refractivity, and the second modified Zagreb index was surface tension in linear regression models. In addition, the redefined third Zagreb index was the best predictor for polarizability and molar refractivity, while the second modified Zagreb index was effective for molar volume. The SDD index was found to be effective for surface tension in quadratic regression models.