In vitro and in silico approach towards antimicrobial and antioxidant behaviour of water-soluble chitosan dialdehyde biopolymers

Chitosan dialdehyde (ChDA) was prepared from a three-step process initiated by thermal organic acid hydrolysis, periodate oxidization, and precipitation from native chitosan (NCh). The developed ChDA resulted in an aldehydic content of about 82% with increased solubility (89%) and maximum yield (97%). The functional alteration of the aldehydic (-CHO) group in ChDA was established using vibrational stretching at 1744 cm-1. The increase in the zone of inhibition of ChDA compared to NCh has confirmed the inherent antimicrobial effect against bacterial and fungal species. ChDA showed better antioxidant activity of about 97.4% (DPPH) and 31.1% (ABTS) compared to NCh, measuring 45.3% (DPPH) and 15.9% (ABTS), respectively. The novel insilico predictions of the ChDA's biocidal activity were confirmed through molecular docking studies. The amino acid moiety such as ARG 110 (A), ASN 206 (A), SER 208 (A), THR 117 (B), ASN 118 (B), and LYS 198 (B) residues of 7B53 peptide from E. coli represents the binding pockets responsible for interaction with aldehyde group of ChDA. Whereas PHE 115 (E), ALA 127 (H), TYR 119 (C), GLN 125 (H), ASN 175 (E), ARG 116 (E), LYS 101 (H), and LYS 129 (H) of 1IYL A peptide from Candida albicans makes possible for binding with ChDA. Hence, the synergistic effect of ChDA as a biocidal compound is found to be plausible in the drug delivery system for therapeutic applications.