Interaction energy studies of pyrrolopyrimidine nucleoside antibiotics: Tubercidin

✍ Scribed by Nitish K. Sanyal; Rajendra Prasad Ojha; M. Roychoudhury

• Publisher: John Wiley and Sons
• Year: 1986
• Tongue: English
• Weight: 723 KB
• Volume: 7
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540070104

✦ Synopsis

On the basis of intermolecular interaction energy studies, the possibility of incorporation of a pyrrolopyrimidine nucleoside analog has been examined. Both stacking as well as in-plane (hydrogen bonding) interactions have been considered for computing the association energy of analogous base (tubercidin) with nucleic acid bases and base pairs. The molecular charge distribution has been computed by CNDO/2 method while the interaction energy has been computed using second-order perturbation theory. The energy values and the sites of association of the tubercidin base in the complex formation, obtained from the minimum energy configurations, have been compared with the corresponding energy values as well as the sites of association for nucleic acid bases in the transcription process. The theoretical results thus obtained have been discussed in the light of a model developed earlier, and an attempt has been made to correlate the results with the observed biological activity of tubercidin.