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Monosaccharide esters have great importance in the field of carbohydrate chemistry because of its effectiveness in the synthesis of biologically active products. As a consequence, the chemistry and biochemistry of carbohydrate derivatives are an essential part of biochemical and medicinal research. Modification of the hydroxyl (-OH) group of monosaccharides by acylation increases their biological activity. In this study, we have optimized a monosaccharide molecule, methyl β-D-galactopyranoside (MGP, 1), and some of its acylated esters employing density functional theory (DFT). All designed esters are optimized at the B3LYP/3-21G level of theory. Electronic energies, enthalpies, Gibbs free energies, heat capacity, entropy, molar refractivity, polarizability dipole moments, HOMO-LUMO gaps, density of states (DOS) and molecular electrostatic potential (MEP) of these modified compounds are also investigated in the subsequent analysis. Then compound (8), which showed a positive test on EAC cell, was subjected to molecular docking analysis with human poly [ADP-ribose] polymerase1 protein 4ZZZ to investigate the molecular interactions widely. Finally, ADMET analysis hints that modified derivatives of MGP (1) are less toxic and have improved pharmacokinetic properties than those of the parent drug.

Thermochemical, DFT, Molecular Docking and Pharmacokinetic Studies of Methyl β-D-galactopyranoside Esters