The Journal of Biological Physics and Chemistry

Comparative description of the biologically active derivatives of purine

J.A. Kereselidze¹, Z.V. Pachulia², T.Sh. Zarqua² and E.J. Churgulia²

¹ Department of Chemistry, Tbilisi State University, 3 Chavchavadze Ave, 0128 Tbilisi, Georgia
² Department of Natural Sciences, Sukhumi Branch of Tbilisi State University, 10 Jiqia St, 0114 Tbilisi, Georgia

The values of the enthalpy (∆H), dipole moment (μ), ionization potential (I), electron affinity (A), difference of energy between highest occupied and lowest vacant orbitals (∆E) and orbital population [q_i(2s²)] of some derivatives of purine have been calculated by means of the quantum-chemical semi-empirical method AM1. A comparative description of the biologically active derivatives of purine has been conducted with the help of these physico-chemical characteristics.

Keywords: adenine, guanine, hypoxanthine, purine, xanthine, quantum chemistry