Investigation of geometry and some electronic properties of AZA analogues of the ellipticine and olivacine derivatives

Aza analogues of ellipticine and olivacine derivatives constitute a new mat erial class of organic molecules with intense antitumor activity. In this w ork, we report a theoretical electronic structure calculus based on the sem iempirical method PM3 for these compounds. The calculated electronic struct ure allows us to find some relationship between electronic indexes and the biological selectivity, like the dipole moment, which decrease with increas e of cytotoxicity. Furthermore, we calculate the electrostatic fields and d etermine a correlation between high charge density in some sites and the ap parent affinity indexes. (C) 2001 Elsevier Science Ltd All rights reserved.