Minda Azhar, Selvi Apriliana Putri, Iman Permana Maksum, Rendi Ananda, Muhammad Habibul Iksan, Anni Faridah, Hastria Effendi, Fatma Sri Wahyuni
Inulin is a fructan polymer composed of β-2,1-linked fructose units, known for its resistance to digestion in the upper gastrointestinal tract and selective fermentation by probiotics in the colon. This property makes inulin a promising candidate for colon-targeted drug delivery. In this study, betacyanin-grafted inulin was synthesized and evaluated for its potential as a colon cancer therapeutic, targeting Cyclooxygenase-2 (COX-2), a key enzyme involved in inflammation and tumor progression. This study aims to synthesize betacyanin-grafted inulin, characterize its structural and optical properties using Fourier Transform Infrared (FTIR) and Ultraviolet-Visible (UV-Vis) spectroscopy, assess its antioxidant activity, and evaluate its interaction with the COX-2 receptor through in silico molecular docking and molecular dynamics analysis. The grafting process was conducted under inert conditions using betacyanin masses of 0.2, 0.4 and 0.6 g. The optimal formulation was identified at 0.4 g, yielding a bound betacyanin content of 582 mg BAE/g. Structural characterization using FTIR revealed absorption bands at 1,540-1,418 cm⁻¹ (C=C aromatic stretching) and 1,670 cm⁻¹ (N-H bending), confirming the presence of betalamic acid. UV-Vis spectroscopy showed a maximum absorption at 530 nm, consistent with betacyanin’s chromophore. Antioxidant assays demonstrated that the 0.4 g variation retained significant activity (35.08 mg/L), indicating that betacyanin remained bioactive post-grafting. In silico molecular docking and dynamics simulations revealed that betanin, the major betacyanin component, exhibited strong binding affinity (−8.6 kcal/mol) and favorable binding free energy (−20.3618 kcal/mol) at the COX-2 active site, suggesting stable interaction and potential inhibitory effects. ADMET analysis further supported the therapeutic viability of betacyanin, showing optimal absorption, wide distribution, and low predicted toxicity. These findings highlight the potential of betacyanin-grafted inulin as a natural, colon-targeted therapeutic strategy for COX-2-mediated colon cancer, combining targeted delivery with antioxidant and anti-inflammatory properties. © 2026, Walailak University. All rights reserved.
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Padang, 25131, Indonesia; Molecular Biotechnology and Bioinformatics Research Centre, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Padjadjaran University, Bandung, 40173, Indonesia; PT. QL Agrofood Indonesia, West Java, 17153, Indonesia; Department of Culinary Arts, Faculty of Tourism and Hospitality, Universitas Negeri Padang, Padang, 25131, Indonesia; Department of Health and Recreation, Faculty of Sports Science, Universitas Negeri Padang, Padang, 25131, Indonesia; Faculty of Pharmacy, Andalas University, Kampus Limau Manis, Padang, 25163, Indonesia
