Theoretical investigation for new suggestion derivatives of sulfonylurea drug

Theoretical investigation approach is tend to find new suggested derivatives from Sulfonylurea drug. Computational methods of quantum mechanics (DFT) that are implemented on Hyperchem 0.82 packaged program. Calculation is based on basis set such as basis of 3-21G** and basis of 6-31G** level of theory full MP2 correlation energy. The method have been used for structural and energetic calculation. The investigation has involved the calculations of energetic values, geometric parameters and global index. The new suggested derivatives have been examined by comparing their global indexed parameters with the original moiety of the Sulfonylurea drug. We found the Sulfonylurea drug has a total energy of geometry optimization value equal to -440555.160 kcal/mol with bandgap energy equal to 0.161 eV. The location of the largest electronegative zone is near the atoms of N5 and O1 atoms. The largest reactive chemical bond is S2 = N3 than other chemical bonds of sulfonylurea molecule with a bond length equal to 2.108Å. Comparative through the energetic properties and global index, which shows the suggested derivative (4-hydroxy -N-(hydroxycarbamoyl)benzenesulfonamide is a more stable structure than other suggested derivatives. The suggested derivative (4-amino-N-(hydroxycarbamoyl) benzenesulfonamide) has more power full activity toward the diabetes disease than original moiety.