A topological index is a score function that changes each molecular structure to a unique real number. It aids in determining the physicochemical and biological properties of a wide range of drugs, and it more accurately reflects the theoretical properties of drugs. The task is accomplished through the use of degree-based topological indices (TIs). Heart disease refers to a group of disorders that affect our hearts. Heart diseases include blood vessel disorders such as irregular heartbeat and heart muscle disease. In this article, Eliquis, metoprolol, valsartan, etc., and other drugs employed to treat cardiovascular disease are studied and the QSPR analysis goal will probe the mathematical relationship of properties such as (polarity, boiling point, enthalpy, etc.) and assorted descriptors associated to drug’s structure. The present study on TIs imposed on drugs was found to have a good correlation with physical properties.

Chemical graph theory has revolutionary impacts in the field of mathematical chemistry when complex structures are investigated through various chemical invariants (topological indices). We have performed evaluations by considering alternatives as crystal structures, namely Face-Centered Cubic (FCC), hexagonal close-packed (HCP), Hexagonal (HEX), and Body Centered Cubic (BCC) Lattice structures, through the study of two-dimensional degree-based chemical invariants, which we considered criteria. QSPR modeling has been implemented for the targeted crystal structures to investigate the ability of targeted chemical invariants to predict targeted physical properties. Furthermore, the Fuzzy-TOPSIS technique provides the optimal structure HCP ranking as first among all structures when investigated under more than one criterion, which justifies further that the structure attaining dominant countable invariant values ranks high when investigated through physical properties and fuzzy TOPSIS. Communicated by Ramaswamy H. Sarma

Every year, various experiments emerge in which a strong link between topological chemical structures and their properties is found. These properties are numerous such as melting point, boiling point, and drug toxicity. Topological index is the functional tool to determine these properties. This research paper will analyze some of the molecular drug structures, i.e., hyaluronic acid‐paclitaxel conjugates G_n, anticancer drug SP[n], polyomino chain of n‐cycle Z_n, triangular benzenoid T_n, and circumcoronene benzenoid series H_k using multicriteria decision‐making techniques including TOPSIS and SAW. The topological indices used in this research paper include the Randić index for α = 1, −1, 1/2, the augmented Zagreb index and the forgotten topological index.