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

Journal of the Brazilian Chemical Society

Universidade Federal de Minas Gerais, Belo Horizonte, Brazil¹  Lindgren, Eric B.¹  Yoneda, Julliane D.¹  Universidade Federal Fluminense, Volta Redonda, Brazil¹  Corrêa, Arthur L.¹  Universidade Federal Fluminense, Niterói, Brazil¹  Leal, Kátia Z.¹  Pinheiro, Carlos B.¹  França, Hildegardo S.¹ 

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

DOI  :  10.1590/S0103-50532010000500010

学科分类：化学（综合）

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】

Unknown