Vibrational study of 5-iodo-2′-deoxyuridine, IDU

Autor:	Antonio Hernanz, Lorna E. Bailey, R. Navarro
Rok vydání:	1999
Předmět:	Chemistry Organic Chemistry Valency Spectral line Analytical Chemistry Inorganic Chemistry chemistry.chemical_compound Deoxyribose Computational chemistry Normal mode GF method Moiety Molecular orbital Rotational–vibrational coupling Spectroscopy
Zdroj:	Journal of Molecular Structure. :465-469
ISSN:	0022-2860
DOI:	10.1016/s0022-2860(98)00773-x
Popis:	The experimental FTIR and FT-Raman spectra of the antiviral nucleoside analogue 5-iodo-2′-deoxyuridine (IDU) were assigned on the basis of normal coordinate analyses carried out by two different procedures, based on the Wilson GF method: a) using a valency force field transferred from molecular fragments and b) the semiempirical molecular orbital (MO) method, PM3. Assignments are discussed in the light of observed and calculated wavenumbers and isotopic shifts. The results indicate that virtually all normal modes of 5-iodo-2′-deoxyuridine involve some degree of vibrational coupling between the iodouracil base and the deoxyribose moiety. The advantages of both methods for obtaining a reliable assignment of the vibrational spectra of IDU are evaluated as a basis for the study of and drug-target interactions.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::93ae06271a026ae2985ba8b5459e619d https://doi.org/10.1016/s0022-2860(98)00773-x Zobrazit plný text záznamu Full Text from ScienceDirect