Degree Based Topological Indices In Qspr Analysis Of Flavonoids

Abstract

QSPR models are mathematical tools that establish relationships between a molecular structure and its physicochemical attributes using structural properties. Topological indices are such properties that are generated from the molecular graph without any empirically derived measurements. This work focuses on developing a QSPR model using distance-based topological indices for anti-tuberculosis medications and their diverse physicochemical features. In this paper, well-known degree-based topological indices are applied on chemical structures of flavonoids. Chemical structure is considered as graph, where elements are taken as vertices and bounds between them are taken as edges. Furthermore, QSPR analysis of the said topological indices are discussed, and it is shown that these topological indices are highly correlated with the physical properties of flavonoids. This theoretical analysis may help the chemist and people working in pharmaceutical and cosmetic industry to predict properties of flavonoids without experimenting.