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A semiempirical AM1 conformational study of 3'-substituted deoxythymidines

Identifieur interne : 001023 ( Istex/Corpus ); précédent : 001022; suivant : 001024

A semiempirical AM1 conformational study of 3'-substituted deoxythymidines

Auteurs : Carlos M. Estévez ; Ana M. Gra A ; Miguel A. Ríos

Source :

RBID : ISTEX:54E570944271D1F6BA8496D7353B705799445576

English descriptors

Abstract

Abstract: Semiempirical AM1 calculations of the conformations of thymidine and certain of its 3'-derivatives were performed with a view to identifying structural trends that might correlate with the anti-HIV activity of these compounds. The series examined included high-activity derivatives with N3 or F as the 3'-substituent, low-activity derivatives with CN or NH2, and the moderately active 3'-H and 2',3'-unsaturated compounds. Only small energy differences were found among the different conformers, and all the molecules examined had similar conformations, except the 2',3'-unsaturated compound, whose five-membered ring was less flexible than those of the others and adopted different conformations. Most conformers were anti or syn/anti around the glycoside bond and had N or N/S sugar ring puckering angles. The orientation of the exocyclic sugar moiety and stabilization by intramolecular hydrogen bonds are also discussed.

Url:
DOI: 10.1016/0166-1280(93)87051-E

Links to Exploration step

ISTEX:54E570944271D1F6BA8496D7353B705799445576

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<abstract lang="en">Abstract: Semiempirical AM1 calculations of the conformations of thymidine and certain of its 3'-derivatives were performed with a view to identifying structural trends that might correlate with the anti-HIV activity of these compounds. The series examined included high-activity derivatives with N3 or F as the 3'-substituent, low-activity derivatives with CN or NH2, and the moderately active 3'-H and 2',3'-unsaturated compounds. Only small energy differences were found among the different conformers, and all the molecules examined had similar conformations, except the 2',3'-unsaturated compound, whose five-membered ring was less flexible than those of the others and adopted different conformations. Most conformers were anti or syn/anti around the glycoside bond and had N or N/S sugar ring puckering angles. The orientation of the exocyclic sugar moiety and stabilization by intramolecular hydrogen bonds are also discussed.</abstract>
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<publisher>ELSEVIER</publisher>
<dateIssued encoding="w3cdtf">1993</dateIssued>
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<identifier type="ISSN">0166-1280</identifier>
<identifier type="PII">S0166-1280(00)X0290-4</identifier>
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<date>1993</date>
<detail type="volume">
<number>288</number>
<caption>vol.</caption>
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<detail type="issue">
<number>3</number>
<caption>no.</caption>
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<start>161</start>
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<start>207</start>
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<identifier type="DOI">10.1016/0166-1280(93)87051-E</identifier>
<identifier type="PII">0166-1280(93)87051-E</identifier>
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