AMBIENTUM BIOETHICA BIOLOGIA CHEMIA DIGITALIA DRAMATICA EDUCATIO ARTIS GYMNAST. ENGINEERING EPHEMERIDES EUROPAEA GEOGRAPHIA GEOLOGIA HISTORIA HISTORIA ARTIUM INFORMATICA IURISPRUDENTIA MATHEMATICA MUSICA NEGOTIA OECONOMICA PHILOLOGIA PHILOSOPHIA PHYSICA POLITICA PSYCHOLOGIA-PAEDAGOGIA SOCIOLOGIA THEOLOGIA CATHOLICA THEOLOGIA CATHOLICA LATIN THEOLOGIA GR.-CATH. VARAD THEOLOGIA ORTHODOXA THEOLOGIA REF. TRANSYLVAN
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Autori: .
Published Online: 2016-06-01
Published Print: 2016-06-30
VIEW PDF: CONFORMATIONAL LANDSCAPE AND UV-VIS SPECTRUM OF S-BISOPROLOL
The conformational changes of bisoprolol (BISO) are crucial for understanding its interaction with the receptor and the mechanism of action. Therefore, here we investigated the free energy conformational landscape of the free bisoprolol base, aiming at describing the 3D structures and energetic stability of its conformers. Twenty-three unique conformers, within an energy window of 2.44 kcal mol-1 were identified by conformational search in gas-phase, at B3LYP/6-31+G theoretical level of theory. Among these, the 10 most stable were further refined in water at the same level of theory. The most stable conformers in gas-phase exhibit an S-shape structure. The most stable conformer was used to compute the absorption spectrum of bisoprolol.
Keywords: bisoprolol; conformational landscape.
