AN INVESTIGATION OF THE ELECTRONIC-STRUCTURE OF THE ANTITUMOR DRUG ELLIPTICINE AND ITS DERIVATIVES .1. GEOMETRICAL AM1 STUDY
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Ellipticine and its derivatives are a class of molecules that show antitumor and cytotoxic activity with a multimodal mechanism of action. In this paper we report a preliminary Austin Method One (AM1) study of ellipticine and some molecules derived from it. We have observed a relationship between charge density distribution and biological selectivity. A mechanism that could improve cytotoxic activity is proposed.