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We present models for the interaction of glucocorticoids: dexamethasone (DEX), dexamethasone-21-mesylate (DEXM) and deacylcortivazol (DAC) with the hexanucleotide sequence d(TGTTCT), (CORE sequence) found in the long terminal repeat of MMTV. These models are obtained by computer-aided geometry simulation with energy minimization technique, making use of the empirical potential energy functions. We have considered both intercalative A d nonintercalative binding. Differences in the glucocorticoid activity of these steroids are explained on the basis of stereochemical and energetic differences. A model is proposed for interaction of the steroid-receptor complex with the hormone-responsive element (HRE).

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