STRUCTURE AND ACTIVITY OF AFLATOXIN-B AND AFLATOXIN-G

AM1 heats of formation, HOMO/LUMO energies, bond orders, and atomic ch arges are used to analyse the observed activity of the aflatoxins B an d G. The low LUMO energy indicates correctly that the aflatoxins are e lectrophiles. The present thermodynamic analysis shows that the epoxid e and the hydroxylated product of the aflatoxin B1 may be considered t o be intermediate species in the metabolism of the aflatoxins, in agre ement with the experiments. Optimized bond lengths of aflatoxin B1 are in accord with X-ray crystallography determinations.