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

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 Becker’s three parameter hybrid functional (B3LYP) 6-31G++ (d, p) basis set using Gaussian 09 program. (DFT) DFT is used to calculate optimal molecular structure, vibrational spectra, highest occupied orbital energies (HOMO), lowest unoccupied (LUMO), electronic properties (total energy, dipole moment, electronegativity, chemical hardness softness), biological activity, surfaces. Using reaction coordinate quantify energy enthalpy activation O-R bond rupture. result shows that are hoped have preference in their use as carriers (methyldopa-Ce) (methyldopa-MAC), which gave acid a product breaking process an irreversible reaction.