Structural characterization and protein interaction profiling of sugarcane bagasse-derived cellulose nanocrystals

C NMR, indicating a significant proportion of ordered cellulose domains. The existence of rod- and flake-like nanostructures was indicated by morphological characterisation through scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The CNC yield was calculated as 12.5%, and the zeta potential value of -42.41 mV indicates good colloidal stability. Molecular docking simulations against five human proteins were performed using cellobiose, a disaccharide representing the repeating structural unit of cellulose, to explore potential molecular interaction behaviour. Cellobiose exhibited relatively higher binding affinity with human salivary amylase (-7.3 kcal/mol) and moderate interaction with lactoferrin (-5.91 kcal/mol), whereas weaker interactions were observed with estrogen receptor alpha, haemoglobin, and VEGF. The interactions are primarily governed by hydrogen bonding and polar interactions. The results of docking provide preliminary molecular understanding of potential interaction with cellulose structural motifs.