Conformational analysis of phloroglucinols from hypericum Brasiliense by using x-ray diffraction and molecular modeling

Journal of the Brazilian Chemical Society

Kátia Z. Leal²  Julliane D. Yoneda¹  Eric B. Lindgren²  Carlos B. Pinheiro¹  Arthur L. Corrêa²  Hildegardo S. França¹ 

[1],Universidade Federal Fluminense Instituto de Química Departamento de Físico-QuímicaNiterói RJ ,Brazil

关键词: conformational analysis;    X-ray;    molecular modeling;    phloroglucinols;   

DOI  :  10.1590/S0103-50532010000500010

来源: SciELO

【 摘 要 】

In this work we intend to verify the applicability of a computational methodology to predict structural features of organic compounds with biological activity. We selected three phloroglucinols and compared their calculated conformational data with their X-ray crystallographic structure. The results showed that conformations obtained by conformational analysis with the AM1 method followed by geometry optimization by using the DFT B3LYP/6-31 G(d,p) basis set are in very good agreement with X-ray data, indicating that the methodology employed here seems to be a very useful tool in order to predict the conformational preference for this class of compounds.

【 授权许可】

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