INVESTIGADORES
ENRIZENRIZ] ricardoricardo] danieldaniel]
artículos
Título:
Conformational and electronic study of homoallylamines with inhibitory properties against polymers of fungal cell wall
Autor/es:
S.VILLAGRA; M.VERNINI; A.M RODRIGUEZ; S.ZACCHINO; V.KOUZNETSOV; ENRIZENRIZ] R.D.
Revista:
JOURNAL OF MOLECULAR STRUCTURE THEOCHEM
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2003 vol. 666 p. 587 - 587
ISSN:
0166-1280
Resumen:
A complete conformational analysis of 4-methyl-2-(30-pyridyl)quinoline (I), 4-methyl-2-(30-pyridyl)-1,2,3,4-tetrahydroquinoline (II) and structurally related compounds with known antifungal properties was carried out using ab initio and DFT calculations. Quasi-planar forms were found as the low-energy conformations for compound I. Sixteen conformations, considering the enantiomeric forms, were obtained for compound II. The preferred forms are 2R4S and 2R4R displaying the ring B in a half-chair arrangement. Intermediate structures in the conversion of compound II into compound I were also evaluated.
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