Empowerments of Anti-Cancer Medicinal Structures by Modern Topological Invariants

Cheminformatics combines chemistry, computing, and mathematics to research and improve cancer drugs. Cheminformatics deals with graph theory and its tools. A graph invariant is a number that can only be computed via a graph. Atoms are the vertices and bonds are the edges in chemical graph theory’s representation of compounds as graphs. Many topological indices have been devised to identify the physical characteristics of chemical substances. In this study, we calculated the melting point, boiling point, stable properties, surface tension, and cohesion of chemical structures of newly prepared anticancer drugs to topological invariants, K-Banhatti Sombor (KBSO) invariants, Dharwad invariants, and second-order anti-harmonic invariants (QCI). The discovery of the complex physical and chemical behavior of these chemical compounds in the human body is supported by computational studies, which are highly valued. In addition, it aids students in comprehending how these chemical structures are put together and enhanced through enhanced chemical and physical capabilities. The results of these derivations are used to model chemical structures and other network structures.