In Silico Evaluation of 3,6-Anhydro-D-Galactose from Eucheuma denticulatum Targeting Breast Cancer-Associated Molecular Pathways

Abstract

Breast cancer is a major global health concern, ranking among the leading causes of morbidity and mortality worldwide. Despite available therapies, drug resistance and side effects underscore the need for novel, safe, and effective treatments. Marine-derived bioactive compounds have attracted significant attention due to their diverse pharmacological properties, including anticancer activity. For example, 3,6-Anhydro-D-galactose (3,6-D-AHG), a monomer derived from the degradation of iota-carrageenan in the red macroalga Eucheuma denticulatum, has shown promising bioactivity. This study aimed to evaluate the anticancer potential of 3,6-D-AHG against breast cancer through a comprehensive in silico approach. Iota-carrageenan was extracted using microwave-assisted extraction, hydrolyzed to produce 3,6-D-AHG, and characterized by Fourier transform infrared (FTIR) spectroscopy. Computational analyses included ADMET profiling (AdmetLab 2.0), bioactivity prediction (PASS), protein target identification, network pharmacology analysis, gene expression profiling (GEPIA2), and molecular docking. FTIR spectroscopic data confirmed characteristic peaks of iota-carrageenan and 3,6-D-AHG at 1220-1260 cm⁻¹ and 848-930 cm⁻¹, respectively. ADMET showed favorable pharmacokinetics, low toxicity, and compliance with Lipinski’s rule, while PASS predicted a high probability of glucose oxidase inhibition. Key molecular targets identified were HK2, HSPA5, CA12, and LGALS3. Molecular docking showed a strong binding affinity of 3,6-D-AHG with HK2 and HSPA5 (–5.6 kcal/mol), exceeding that of D-glucose used as the control, suggesting disruption of cancer cell metabolism and stress response. In conclusion, 3,6-D-AHG is a promising candidate for breast cancer therapy. The results, although predictive, provide a strong rationale for further studies, supporting the potential of Indonesian marine resources as valuable sources of novel anticancer agents.

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