On Entropy Measures of Polycyclic Hydroxychloroquine Used for Novel Coronavirus (COVID-19) Treatment

Abstract

The molecular structure of hydroxychloroquine (HCQ) used in the treatment of malaria is recently suggested for emergency used in COVID-19. The chemical compound of HCQ is produced by chemical alteration of ethylene oxide from human products, such as waxy maize starch. The molecular graph is a graph comprising of atoms called vertices and the chemical bond between molecules is called edges. A topological index is a numerical representation of a chemical structure which correlates certain physico-chemical characteristics of underlying chemical compounds besides its numerical representation. To distinguish the creation of entropy-based measures from the structure of chemical graphs, several graph properties have been utilized. For computing the structural information of chemical graphs, the graph entropies have become the information-theoretic quantities. The graph entropy measure has attracted the research community due to its potential application in discrete mathematics, biology, and chemistry. In this paper, our contribution is to explore graph entropies for molecular structure of HCQ based on novel information function, which is the number of different degree vertices along with the number of edges between various degree vertices. More precisely, we have explored the degree-based topological characteristics of hydroxyethyl starch conjugated with hydroxychloroquine (HCQ–HEC). Also, we computed entropies of this structure by making a relation of degree-based topological indices with the help of information function. Moreover, we presented the numerical and graphical comparison of the computed results.

Keywords:

• Atom bond connectivity index
• Balaban index
• COVID-19
• entropy
• forgotten index
• general Randić index
• geometric arithmetic index
• hydroxyethyl starch with hydroxychloroquine conjugate
• topological indices
• Zagreb indices

Disclosure statement

There are no conflicts of interest.