Interaction of glucosamine with uracil and thymine: a computational study

The present study delves into the interaction of the monomer of glucosamine with uracil and thymine in vacuum and in different phases by density functional theory (DFT). Both the molecular geometries were optimized at B3LYP with a 6-31G(d,p) basis set. The binding energy, interaction energy, and solubility were calculated from the optimized molecular geometry. The dipole moment and the electronic energies were found of the optimized product in different solvents (water, ethanol, methanol, heptane, cyclohexane, and CCl₄) which describes the solubility of the interactive molecule in polar and non-polar solvents. The electronic energies are nearly the same for all the solvents. Observed theoretical results are expected to guide future relevant experimental research on gene delivery by glucosamine. This will also help in enhancing pharmaceutical research as carrier drug delivery, tissue repair, gene delivery, spermicidal activity, anti-tumor, and anti-microbial resistance.