On the Number of Metric Bases of Tyrosine Kinase Inhibitors

Tyrosine kinase inhibitors (TKIs) are a type of targeted cancer drugs that work by blocking particular pathways that promote angiogenesis and tumour growth. Although the biochemical mechanisms of TKIs have been well studied, further understanding of their complexity, classification, and possible combinatorial behaviour can be gained by structural graph-theoretic research. In this study, we determine the metric dimension and all possible metric bases of molecular graphs corresponding to selected TKIs such as Sunitinib, Sorafenib, Axitinib, Regorafenib, Cabozantinib, Pazopanib and Lenvatinib. By identifying the metric bases of these molecular structures, we may investigate how structural distinguishability can be used in cheminformatics methods to drug repurposing, molecular categorization, and combination therapy modelling. While the real-world chemical information by considering atoms and bonds as discrete vertices and edges can be simplified by molecular graphs, the analysis of them remains useful in computational drug discovery. This work enables more research at the intersection of discrete mathematics and biomedical science and helps in mathematical characterization of anti-cancer drugs.