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Molecular orbital studies on nucleoside antibiotics: Part II-Conformation of virazole, tubercidin and coformycin

Saran, A.; Mitra, C.

Indian Journal of Biochemistry and Biophysics 16(5): 304-309

1979

ISSN/ISBN: 0301-1208
PMID: 540937
Document Number: 153072
PCILO (Perturbative Configuration Interaction using Localized Orbitals) computations were carried out on the conformation of 3 nucleoside antibiotics: virazole, tubercidin and coformycin. A preference of gg conformation for .PHI.C4'-C5' for all 3 compounds is indicated. The preferred values of .chi.CN are 270.degree. for virazole-1, 330.degree. (anti) and 150.degree. (syn) for virazole-2, 0.degree. (anti) for tubercidin and 300.degree. (anti) for coformycin. The X-ray crystallographic conformations of these compounds were attributed to crystal packing and intermolecular H bonding forces. The results of aqueous solution studies on virazole and tubercidin by NMR are in agreement with the PCILO predictions.

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