QSAR of Novel Chrysin Benzimidazole Derivatives for Potential Anti-Cancer Agents

Abstract

The current study focuses on developing a Quantitative Structure-Activity Relationship (QSAR) model for novel chrysin-benzimidazole derivatives as possible anti-cancer drugs for hepatocellular carcinoma (HepG2 cell line). The biological activity of 21 substances was measured using IC₅₀ values, which were then converted to pIC₅₀ for better statistical analysis. Molecular structures were optimized with the semi-empirical PM3 method, and ChemOffice software was used to calculate several physicochemical characteristics. Multiple linear regression analysis was used to find relationships between molecular characteristics and biological activity. The created QSAR models revealed a strong link between structural features and anticancer efficacy, emphasizing the significance of descriptors such as molar refractivity, partition coefficient, and related factors. The validated model demonstrated satisfactory prediction ability on both the training and test sets. This study sheds light on the structural prerequisites for anticancer action, which may aid in the rational development of more effective benzimidazole-based medicinal medicines.