M-polynomial and NM-polynomial indices of camptothecin–polymer conjugate IT-101 structure

Abstract Camptothecin is a naturally occurring alkaloid known for its significant and selective inhibition of the topoisomerase nuclear enzyme, a critical target in cancer treatment. IT-101, a polymeric drug conjugate of camptothecin, exhibits potent antiglioma activity in vitro , making it a highly promising candidate for cancer therapy. This conjugate not only slows the progression of various malignancies but also enhances the therapeutic efficacy of camptothecin. Topological indices, which are numerical values associated with the molecular structure of chemical compounds, serve as powerful tools for predicting physical properties and biological activities. Calculating these indices offers an efficient alternative to time-consuming and costly laboratory experiments. In this article, we first computed the M-polynomial and NM-polynomial of the camptothecin–polymer conjugate IT-101 structure. By applying various integration and differentiation formulas, we have computed different degree-based topological indices (TIs) for the camptothecin–polymer conjugate IT-101 structure. From an application perspective, we employed a linear regression model to estimate the physicochemical properties of 29 anticancer drugs using eccentricity-based TIs. The results demonstrate that two properties, namely, molecular weight and complexity, can be predicted with high accuracy using the first Zagreb eccentric index. The results may be useful to obtain insights into its molecular characteristics and potential applications in cancer treatment.