topological descriptors-based qspr analysis of quercetin derivatives and their application in dextran-quercetin conjugates targeted against cancer treatment

Quercetin is a potent antioxidant that occurs naturally, but its poor water solubility and stability make it limited suited for therapeutic use. a water-soluble polymer or conjugate with greater stability than natural quercetin is yielded when quercetin is conjugated to an aldehyde-functionalized dextran. the conjugate demonstrated both antioxidant and anticancer properties in vitro. in quantitative structure–property/activity relationship (qspr/qsar) research, a topological index is a type of molecular descriptor that simply defines numerical values associated with a substance’s molecular structure when modeling various physicochemical properties. in this work, general inverse sum indeg index and neighborhood m-polynomial approaches were used to investigate numerous degree-based and neighborhood degree sum-based topological indices for dextran-quercetin conjugates. furthermore, a qspr was conducted to evaluate the effectiveness of the calculated topological indices by contrasting the different topological indices with the physicochemical characteristics of eighteen derivatives of quercetin. the results showed a substantial relationship between the topological indices under investigation and the physicochemical characteristics of the quercetin derivatives.