Nucleic acid binding drugs. VII. Molecular-mechanics studies on the conformational properties of the anti-cancer drug daunomycin: some observations on the use of differing potential-energy functions

Abstract

The conformation of the anti-cancer drug daunomycin has been investigated in detail by potential-energy calculations. The flexibility around the ether linkage, connecting the anthracycline chromophore and the amino sugar group, has been evaluated using several types of potential-energy function. The results largely support the hypothesis that the crystallographically observed conformation is the most stable one, although considerable detailed variation with respect to potential function was found.