Computer simulation of sulfated chitosan derivatives

In recent years, use of chitosan (CS) nanoparticles as nanocarriers received much attention due to their bio-degradability, biocompatibility and non-toxicity. Water-soluble sulfated CS derivatives are widely used as anticoagulant and antiviral drugs. The chitosan sulfates (CSS) containing one-to-three sulfate groups were investigated using the DTF. The energy gap (Delta E), electronegativity (chi), electron affinity (EA), chemical potential (mu), ionization potential (IP), hardness (eta), softness (sigma), electrophilicity index (omega), and maximum charge transfer index (N-max) were obtained by the R3LYP/6-31++G(d,p) method. The electronic and thermodynamic properties, Mulliken atomic charges of sulfated chitosan with different contents of sulfate groups were obtained using the B3LYP/6-31++G(d,p) method.