Quantitative multidimensional conformational analysis of azadirachtin

H.A.BALDONI; ENRIZ R.D.; I.G. CSIZMADIA

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 1999 vol. 463 p. 251 - 270

0166-1280

The biological activity of azadirachtin is related to the stability of its conformations. A complete Multidimensional Conformational Analysis at the AM1 theory was carried out. Torsional angle f measured the relative orientation of the tow fused ring system (A 1 B 1 C 1 D) relative to (E 1 F 1 G) while x 1, x 2 and x 3 characterized the orientation of the three OH groups located at C7, C11and C20. Cross-sections of the potential enthalpy (H) hypersurface H ˆ H(x 1, x 2, x 3, f) studied at f ˆ g1, a and g2 orientations are shown.