Reverse Degree-Based Topological Indices and QSPR Analysis of Cancer Drugs

TL;DR

It is shown that these topological indices are highly correlated with the physical properties of the three cancer drugs, which may help chemists and people working in the pharmaceutical industry to predict the properties of cancer drugs without experimenting.

Abstract

A topological index of a graph $G$ is a numerical quantity that describes its topology. Reverse degree-based topological indices play an important role in finding topological descriptors. Azacitidine, Decitabine, and Guadecitabine are hypomethylating agents which are used for the treatment of patients with higher-risk myelodysplastic syndromes, acute myeloid leukemia, and chronic myelomonocytic leukemia which are not suitable for in-depth treatments such as induction chemotherapy. In this article, some reverse degree-based topological indices of the three said drugs are computed. Furthermore, QSPR analysis of the said topological indices is discussed and it is shown that these topological indices are highly correlated with the physical properties of the three cancer drugs. These findings may help chemists and people working in the pharmaceutical industry to predict the properties of cancer drugs without experimenting.

Figures (7)

• Figure 1: (a) Chemical structure of Azacitidine. (b) molecular graph of Azacitidine.
• Figure 2: Molecular graph of Azacitidine with vertices and edges.
• Figure 3: (a) Chemical structure of Decitabine. (b) molecular graph of Decitabine.
• Figure 4: Molecular graph of Decitabine with vertices and edges.
• Figure 5: (a) Chemical structure of Guadecitabine. (b) molecular graph of Guadecitabine.