Abstract:
Considering the significant interest in discovering novel antimicrobial material from natural resources to combat microbial effects, functionalized cellulose-based material with antibacterial activity has been presented in this work. The study of antibacterial functionality onto the cellulose was carried out through computational screening and experimental method. Cellulose has been functionalized with di-aldehyde and di-carboxylic groups at the C2 and C3 positions of the glucose unit of cellulose polymer, followed by amide functionalized bio-complex synthesis by selective amine compound in a solvent medium. The stability, reaction pathway, chemical reactivity of bio-complexes, and electronic properties have been studied using DFT (6-311G++ d,p with wB97XD). Using COMPASS II and PCFF force field, MD simulations were performed to visualize the interaction and reaction kinetics between di carboxylic nanocellulose (DCNC) and the bioactive molecule. Physicochemical features and toxicology of DCNC-based bio-complexes were discussed in terms of bioactivity and toxicity using cheminformatics. In addition, molecular docking was carried out to visualize the antibacterial activity of the DCNC-based bio-complexes. Among the synthesized bio-complexes, DCNC functionalized with 2-nitroaniline (2-NA) showed the highest activity against E coli (PDB ID: 4C5F) and S. aureus (PDB ID: 4CJN) with docking scores of -9.2 and -8.0. Following that, the theoretical analysis was verified experimentally. For this, the disk diffusion process was used to get the antibacterial sensitivity. The inhibition diameters of DCNC-(2-NA) against S. aureus and E. coli at MIC were 17.6 mm and 15.5 mm, representing theoretical and experimental investigations that corresponded. The study suggests that this method has a high potential to incorporate antibacterial activity in cellulose.