Quantitative multidimensional conformational analysis of azadirachtin

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

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM

ELSEVIER SCIENCE BV

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 φ measured the relative orientation of the tow fused ring system (A + B + C + D) relative to (E + F + G) while χ1, χ2 and χ3 characterized the orientation of the three OH groups located at C7, C11 and C20. Cross-sections of the potential enthalpy (H) hypersurface H = H(χ1, χ2, χ3, φ) studied at φ = g+, a and g- orientations are shown.