Quantitative Structure-Property Relationship Analysis of Physical and ADMET Properties of Anticancer Drugs Using Domination Topological Indices

Abstract

Chemical graph theory is an important field in mathematical chemistry that uses domination degree-based indices to convert the chemical structure of molecules into numerical values. These indices help investigate physico-chemical properties, pharmacokinetic properties, and biological activity in QSPR and QSAR studies. Among the most life-threatening diseases, cancer remains a major global health concern. Various anticancer drugs like Tegafur, Floxuridine, etc., are employed to combat different cancer types. This paper designs a QSPR model to predict selected physico-chemical and ADMET properties of these anticancer drugs using indices like the first, second, and modified first Zagreb domination topological index; forgotten, hyper, and modified forgotten domination topological index; and first, second, and modified first Zagreb $\gamma$-domination topological index; forgotten, hyper, and modified forgotten $\gamma$-domination topological index, via ${\varphi }_d$- and ${\varphi }_{\gamma }$-polynomials. The relationship analyzes for these properties with the domination degree-based indices are conducted using the inverse cubic regression method. The results can correlate with other properties, aiding in constructing a disease-based drug library.