| Abstract
| - In this work, we present molecular modeling studies carried out using six DNA sequences and six azinomycinanalogues, including the naturally occurring compound azinomycin B, selected on the basis of known cellcytotoxicity and structural analogies (epoxide and aziridine alkylating moieties). Among several computationalmethods the Stochastic Dynamics with Energy Minimization (SDEM) approach yielded results superior tothe others with the natural compound (r2> 0.9) and was adopted for studying other DNA adducts, obtaininggood correlation between the average theoretical cross-linking properties and the antitumor activity scale.As a result, some interesting SAR considerations have been highlighted and a cross-linking conformationdifferent from that of the azinomycin was identified in a less potent, simplified analogue.
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