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Análisis por modelaje molecular del metoprolol y sus metabolitos

Author(s): Giuseppe Lubes

Journal: Avances en Química
ISSN 1856-5301

Volume: 4;
Issue: 3;
Start page: 101;
Date: 2009;
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Keywords: Metoprolol | PM3 | molecular modelling | metabolites

It has been known for some years about the presence of drugs excreted by humans in wastewater and its possible toxicological effects. Recently researchers are working on technologies that allow the degradation of these drugs and achieve an effective treatment of wastewater to be returned to the environment. Our interest in this study was to identify some molecular parameters of metoprolol, which is one of the most administered drugs for various cardiological treatments, and their major metabolites generated in the human body. Molecular and electronics properties were calculated using the semi-empirical PM3 calculations to conformations geometrically optimized, including map of electrostatic potential, HOMO-LUMO energies, dipole moments, heats of formation, LogP, ClogP, CMR and tPSA.
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