Physical properties and biological activity of methyldopa drug carrier cellulose derivatives: Theoretical study

Abstract

The complete computational study of the methyldopa drug and its derivatives prodrug 1-4(methyldopa-cellulose (Ce), methyldopa-carboxymethyl cellulose(CMC), methyldopa-maleic anhydride cellulose (MAC)and methyldopa-hydroxypropyl cellulose(HPC)) was performed by Density Function theory method with the Becker's three parameter hybrid functional (B3LYP) functional and 6-31G++ (d, p) basis set using Gaussian 09 program. The Density Function theory (DFT) DFT method is used to calculate the optimal molecular structure, vibrational spectra, highest occupied molecular orbital energies (HOMO), lowest unoccupied molecular orbital energies (LUMO), electronic properties (total energy, dipole moment, electronegativity, chemical hardness and softness), biological activity, and molecular surfaces. Using the reaction coordinate method to quantify the energy enthalpy and activation energy of O-R bond rupture. The result shows the derivatives that are hoped to have preference in their use as carriers are (methyldopa-Ce) and (methyldopa-MAC), which gave the drug acid as a product of the O-R bond breaking process in an irreversible reaction.