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.

کلیدواژه ها:

cancer ، Drug discovery ، Quercetin ، dextran-quercetin conjugates ، Molecular structure