Artículos de revistas
CONFORMATIONAL-ANALYSIS OF THE 1,4-DIHYDROPYRIDINES LINKING THE STRUCTURAL ASPECTS TO THE BIOLOGICAL BINDING EVENT - A STUDY OF THE RECEPTOR-SITE CONFORMATION
Registro en:
Theochem-journal Of Molecular Structure. Elsevier Science Bv, v. 109, n. 255, n. 263, 1994.
0166-1280
WOS:A1994MR07500025
Autor
GAUDIO, AC
KOROLKOVAS, A
TAKAHATA, Y
Institución
Resumen
A conformational analysis involving a set of 45 2,6-dimethyl-3,5-dicarbomethoxy-4-X-phenyl-1,4-dihydropyridine derivatives was performed. The potential energy surfaces of the rotation of the phenyl ring around the pyridine ring were constructed for each compound. These were arranged in groups of five in descending order of biological activity. The energy level below 99% of the molecular population for each molecule was super-imposed on those groups. The conformationally stable regions permitted to this molecular population were found and compared. The analysis of each group of potential energy surfaces thus constructed revealed that in the biologically active conformation the phenyl ring bisects the pyridine ring and the ortho/meta phenyl substituents are spatially away from the pyridine ring. 109 255 263