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.

5- Amino -3- [4- O- hydroxypheny Ithiosemi carbazido ] -1,2,4-thiadiazole compound has been prepared by the reaction of ( 3-mercapto -5- ami,2,4- thiadiazole) with ( O-hydroxyphenyl thiosemicarbazide) in mole ratios of (1:1) .The ligand has been  characterized and its structure was elucidated depending upon the spectral data of  IR and U.V-Vis spectra . Lanthanum complex of the formula  [La( C9H10N6S2O)2Cl2]Cl was prepared through the reaction of the prepared ligand with lanthanum chloride in mole ratios (2:1) respectively . The mode of bonding and overall geometry of the complex was determined through physicochemical and spectroscopic methods . The kinetic of the photo-degradation of the prepared complex was investigated and it was the first order and the rate constant (Kd) determined at (25oC ) Further more primary  quantum yields (Φ) has been also calculated.

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Current research describes electronic properties for cellulose(CE) and its derivatives (Carboxyl methyl cellulose (CMC), Hydroxy propyl cellulose(HPC), Maliec anhydride cellulose(MAC)) and Enalapril is one of the drugs taking this medicine for high blood pressure. In this research an investigation of an Enalapril drug with cellulose and derivatives by the DFT/B3LYP method, Hartree-Fock (HF) method with basis set (STO-3G,6-31G++(d,p)using) for phallic index and other parameters. The results dealing of Enalapril drug with carries including optimized geometrical structure, activation energy, heat of cracking (ΔHc), dipole moment. The NLO properties and biological activity by depended on chemical parameter studied that including (HOMO-LOMO) from the theoretical results for prodrugs that can use as several carries.

A new metal-free macrocyclic Schiff base ligand bearing two metal cavities incorporated with two sets of N3O2 donor atoms derived from 2, 6-diaminopyridine and isatine was synthesized. The new ligand was used to prepare homo and hetero binuclear macrocyclic Schiff base complexes with Ni (II), Cu (II), ZrO (II) and Ba (II) metal ions. The ligand and metal complexes were characterized using Fourier transform infrared (FT-IR), UV–vis, mass spectroscopy, elemental analysis (CHN), thermo gravimetric analysis (TGA), magnetic susceptibility, and molar conductivity measurements. The DFT calculations using the B3LYP functional method have been applied to obtain the geometry and electronic properties of the ligand and its metal complexes to support the experimental data. To describe the reactivity of the title molecules, the HOMO and LUMO levels and Mulliken atomic charges were determined.