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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. December 2004, Volume 3, Number 12, 789-801

Theoretical study of interaction between adenine and M+ (M = Li, Na, K, Rb, Cs) and M2+ (M = Mg, Ca, Sr, Ba)
Majid Monajjemi, Sepideh Ketabi, Reza Ghiasi, Karim Zare, Hoda Passdar, Mehrnosh Karimkhani, and Lyla Saedi
Internet Electron. J. Mol. Des. 2004, 3, 789-801

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Abstract:
The interaction of alkali and alkaline earth metals with adenine is an interesting target of studies in connection with bioinorganic chemistry and biological chemistry of toxicity and carcinogenicity. We studied interactions of one of the N7 of adenine and its tautomer with alkali metals (Li+, Na+, K+, Rb+ and Cs+) and alkaline earth metals (Mg2+, Ca2+, Sr2+ and Ba2+) by ab initio calculations. The stability of these species has been studied in gas phase. The characterization of C8-N9, C8-N7, N7-C5, N4-C3 and N9-C4 bonds has been made with the NBO method and the interactions that cause the strongest stabilization have been studied, as well. The stability of metalated adenine and its tautomer has been studied thermochemically. The present study reports the quantum chemistry analysis of the metal-assisted tautomerization. We have used ab initio and DFT methods at the HF and B3LYP levels of theory. The interactions of alkali and alkaline earth metals with N7 of adenine and its tautomer stabilize rare tautomer respect to major form. Thermochemical analysis shows that the stability of metalated adenine is more for less electropositive metals. These results show that the basicity of metalated adenine has been increased. NBO calculations show that in metalated adenine N1 is less basic. Metalation of N7 of adenine and its tautomer by alkali and earth alkali metals cause to stabilize the rare tautomers. Metalation affects some bonding and structural properties, such as bond distances and atomic charges.

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