The present study delves into the reactivity of a few chitosan derivatives (CSDs) and their interactionwith guanine in vacuum and in different phases. Increase in the polarity of the solvent lowers reactivityof the chosen derivatives (evaluated by using reactivity descriptors). Interaction between the CSDs and guanine(measured by interaction energy) weakens in solvent media and CSD-guanine interaction is weaker thanthe interaction between guanine and unmodified chitosan (CS). Chemical stability of CSD-guanine adductsremains similar to that of CS-guanine adduct in both polar and non-polar media. Moreover, CSD-guanineadducts exhibit comparable thermodynamic stability (quantified by free energy of solvation, δGsol) to that ofunmodified CS-guanine adduct in non-polar solvent but in polar medium they are immensely destabilized incomparison to CS-guanine adduct. Observed theoretical results are expected to provide guidance for futurerelevant experimental research on gene delivery by CS derivatives.
Volume 134, 2022
Continuous Article Publishing mode
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