Molecular Docking of Selected Anthraquinone-Glycosides as Potent Histone Deacetylase (HDAC) Inhibitors: Towards HDAC-Targeted Cancer Therapies

Abstract

This study examined the molecular docking of selected anthraquinone-glycosides for the search of potential natural histone deacetylase (HDAC) inhibitors, targeting their therapeutic application in cancer treatment. Five anthraquinone-glycosides Emodin-8-glycoside, Frangulin A, Landomycin H, Obtisufolin-2-glucoside, and Physicoin-8-glucoside were retrieved from the PubChem database and compared with Vorinostat, a reference HDAC inhibitor. Molecular docking was conducted using Molegro Virtual Docker and Biovia Discovery Studio to evaluate binding interactions, including hydrogen bonding and steric interactions, at the HDAC active site. Among the compounds, Landomycin H demonstrated the highest MolDock score (-103.834), followed by Frangulin A (-98.377), both outperforming Vorinostat (-95.645). The major binding interactions were identified with critical HDAC residues, indicating stable and specific inhibitor binding. The results suggest that anthraquinone-glycosides, particularly Landomycin H and Frangulin A, hold promise as scaffolds for developing selective and efficacious HDAC-targeted cancer therapies. Further experimental studies are recommended to validate these findings and advance their potential application inepigenetic cancer treatments.