Unlocking the anticoagulant potential of fucosylated chondroitin sulfates: Molecular docking insights with Human antithrombin III

 Fucosylated chondroitin sulfates (FCS), complex sulfated polysaccharides derived from sea cucumbers, exhibit potent anticoagulant activity and diverse pharmacological properties, yet the molecular basis of their interaction with human antithrombin III (ATIII) remains poorly understood. Here, we performed a comprehensive molecular docking study on six FCS derivatives to characterize their binding modes, affinities, and inhibition constants with ATIII. The analysis revealed derivative-specific binding sites and energy profiles, highlighting key structural features that enhance anticoagulant potential. These findings provide mechanistic insights into FCS–ATIII interactions and offer a rational framework for designing next-generation polysaccharide-based anticoagulants with improved efficacy and specificity.