Interaction energy studies on pyrazolopyrimidine nucleoside antibiotics —A theoretical study: Oxoformycin Β.

ABSTRACT

The biological activity of oxoformycin Β has been exafned on the basis of the model developed for the incorporation of nucleoside analogues during transcription. Claverie's simplified formula has been employed for intermolecular interaction energy calculation. The pairing energy of oxoformycin Β base with complementary bases as well as the association energy with nucleic acid base pairs have been calculated. The results are compared with those of similar computation with normal bases. In addition to the in-plane interaction the vertical interaction energy between the analogue and the normal bases has been computed to specify the particular position of the analogue in the chain. On the basis of the model an attempt has been made to explain the mechanism of the biological action of oxoformycin Β and to compare the biological activity of pyrazolopyrimidine nucleoside analogues.