Interaction energy studies of 8‐azapurine during transcription

Abstract

The quantum mechanical perturbation method has been utilized to explain the biological function of 8-azapurine nucleoside analogs. The possibility of binding of the analog has been discussed in terms of interaction energy, which includes the electrostatic, polarization, dispersion, and repulsion terms. The stacking and the hydrogen bonding energy of the analog with nucleic acid bases and base pairs have been computed in all possible orientations. The model developed by Sanyal et al. for the incorporation of nucleoside analogs has been used to find out the inhibitory effect of the drug on nucleic acid and protein svnthesis. It has been observed that these results are in broad agreement with the experimental observations.