A QUANTUM BIOCHEMICAL STUDY ON OPTOELECTRONIC AND VIBRATIONAL PROPERTIES OF THE PERIPHERAL INHIBITOR L-ALPHA-METHYLDOPA HYDRAZINE

Resumo

L-a-methyldopa hydrazine (Carbidopa or CDOPA) is a peripheral inhibitor of DOPA Decarboxylase (DDC) that is ingested in conjunction with the levodopa, being the antiparkinsonian drug most used latterly. Annealing calculations were employed to explore the space of the molecular geometry of carbidopa, with the view to obtain its most stable conformations of smaller energies, by using density functional theory (DFT) with the LDA/PWC, GGA/PBE, and GGA/BLYP functionals. The carbidopa's molecular orbital study (HOMO, LUMO, PDOS, and DOS) are then obtained for the sake of one of its conformation of smallest energy. A detailed interpretation of the carbidopa harmonic vibrational frequencies are also presented, through the analysis of its infrared (IR) and Raman scattering spectroscopy.