Molecule of taurine and its quantum-pharmacological properties
Zahorodnyĭ, M.I.; Nebesna, T.I.
Likars'ka Sprava 2007(5-6): 103-108
2007
ISSN/ISBN: 1019-5297 PMID: 18418928 Document Number: 611558
Quantum-pharmacological properties of taurine and its zwitterion form have been studied. Geometrical and energetic parameters were calculated using ab initio 6-31G* technique. These parameters are the following: distance between atoms, distribution of electronic density only of external valency electrons, distribution of electrostatic potential, atomic charges, dipole moment, localization and energy of high and low occupied and low unoccupied molecular orbitals. Authors established that the sulfonate group is a electrophilic center of taurin molecul and amide group is a nucleophilic center. The biggest value of electrostatic potential is located around sulfonate group. The big value of energy of low occupied molecular orbital of taurin gives grounds to consider this substance as a reducing reagent and explains its antioxidant properties.