Design of methyldopa structure and calculation of its properties by quantum mechanics

Methyldopa, which released in 1960, is one of the most popular blood pressure lowering drugs. Taking this medicine for high blood pressure, it seems that the effect drug in blood pressure duct ions convection to alpha-methyl is nor epinephrine. Alpha-methyl nor epinephrine from thus reducing central blood pressure is. This work reports an investigation of an antihypertensive drug methyldopa with the combined density functional theory (DFT) and its structure was optimized at B3LYP, BLYP and MP2(3-21G∗,6-31G,6-31G∗) levels and the molecular structure in different solvents (SCRF calculation), NMR parameters were calculated using DFT at B3LYP, BLYP and MP2(3-21G∗,6-31G,6-31G∗) basis set. And finally we calculated natural bond orbital (NBO) parameters for this structure.