Amides of benzoic and heterocyclic carboxylic acids are inhibitors of rat liver alcohol dehydrogenase

Konoplitskaya, K. L.; Vinogradova, E. G.; Onys’ko, P. P.; Zakashun, T. E.; Kim, T. V.; Kiseleva, E. I.; Rudenko, Gloria

doi:10.1007/bf02218942

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“…Calculations at a low level of theory of some derivatives (3‐NH2, 5‐CH3, 5‐F, 5‐NO2, 6‐CH3; see Table 1) and NMR studies (3‐CH3, 3‐NH2, 4‐CH3, 6‐NH2, 6‐F) have been previously published 6, 15–25. In particular, 5‐CH3 and 5‐NO2 have been widely studied due to environmental implications and their pharmacological applications 26–35…”

Section: Introductionmentioning

confidence: 99%

Theoretical model of internal rotation in monosubstituted derivatives of furfural

et al. 2003

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The present work explores the effect of substitution in all free positions of furfural on conformational preferences of formyl group by using ab-initio calculations at the MP2/6-31G(p,d) level of theory. Theoretical modeling was made in vacuo. The selected substituents were -CH(3), NH(2), NO(2) and F groups in 3, 4, 5 and ipso carbonyl positions. Geometries of all derivatives were analyzed and it is ascertained that substitution has not important consequences on furan ring geometry. Differences of energy between OO-cis and trans conformers and energy barriers between them are described and extreme cases are explained. Interesting features appear in the cases of -NH(2) and -NO(2) groups, and particularly when the 3 and ipso carbonyl positions are substituted. Variations in energy barriers are correlated with variations in C2-C6 distances for the transition states and planar forms. Substitution effect on Mülliken charges are analyzed and related with internal rotation energy barriers and differences between conformers.

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Section: Introductionmentioning

confidence: 99%