Computer Simulation of Interaction of Deacylcortivazol with d(TGTTCT)2

We have obtained models for the interaction of deacylcortivazol (DAC) with the hexanucleotide duplex d(TGTTCT)2 (DNA) by computer simulation technique. The drug was made to interact with the DNA in the major groove and by intercalation mode. It was observed that the classical intercalation model with the drug sitting "end on" between base pairs was not possible. Major groove binding and partial intercalation were the two possible models. In the latter case, the drug enters between base pairs in the "head on" position. The relative merits of these two models vis-ل-vis effectiveness of DAC are discussed in the paper.