COMPUTATION OF DISTANCE-BASED TOPOLOGICAL INDICES FOR THREE CARDIOVASCULAR DRUGS

Abstract

Topological indices are numerical descriptors derived from molecular graphs that correlate with the physicochemical and biological properties of chemical compounds. One of the fundamental problems in chemical graph theory is the enumeration of molecular structures with specific properties, such as a certain number of carbon atoms, hydrogen atoms, or a particular molecular formula. This problem is crucial in fields like drug discovery, materials science, and organic chemistry. In this work, we compute the Hosoya polynomial and derive the Wiener and hyper-Wiener indices for the molecular graphs of three drugs used in treating cardiovascular diseases (CVDs): Eliquis, Vericiguat, and Metoprolol. The molecular graphs of the selected drugs were constructed based on their chemical structures. Using the framework of chemical graph theory, the standard formulas was applied to calculate the Wiener index, Hosoya polynomial, and hyper-Wiener index for each graph.The computed Wiener indices are 1830.5 for Eliquis, 967.5 for Vericiguat, and 382.5 for Metoprolol. The corresponding Hosoya polynomials and hyper-Wiener indices were also determined.