NUCLEIC-ACID BINDING-DRUGS .7. MOLECULAR-MECHANICS STUDIES ON THE CONFORMATIONAL PROPERTIES OF THE ANTI-CANCER DRUG DAUNOMYCIN - SOME OBSERVATIONS ON THE USE OF DIFFERING POTENTIAL-ENERGY FUNCTIONS
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
