CONFORMATION OF ANTI-AIDS AGENTS - COMPUTATIONAL STUDIES BY THE PCILOMETHOD

Conformational preferences of two anti-AIDS agents, 2',3'-dideoxythymi dine (ddT) and 2',3'-dideoxycytidine (ddC) have been investigated by a computational technique using the quantum chemical PCILO method. Comp utations have been carried out on these anti-AIDS agents having C2'-en do and C3'-endo sugar puckers as well as, on their respective parent m olecules, thymidine (T) and deoxycytidine (dC). The results indicate a remarkable similarity in the conformations of these anti-AIDS agents and their parent nucleosides. The biological significance of this resu lt has been discussed in the light of our earlier results on the confo rmation of azidothymidine (AZT) which is the most widely used anti-AID S drug.