Conformational Analysis of Phloroglucinols from Hypericum Brasiliense by using X-ray Diffraction and Molecular Modeling

被引：4

作者：

Leal, Katia Z. ^{[1
,2
]}

Yoneda, Julliane D. ^{[3
]}

Lindgren, Eric B. ^{[1
]}

Pinheiro, Carlos B. ^{[4
]}

Correa, Arthur L. ^{[1
]}

Franca, Hildegardo S. ^{[5
]}

机构：

[1] Univ Fed Fluminense, Inst Quim, Dept Quim Fis, BR-24020150 Niteroi, RJ, Brazil

[2] Univ Fed Fluminense, Inst Quim, Programa Posgrad Quim, BR-24020150 Niteroi, RJ, Brazil

[3] Univ Fed Fluminense, Polo Univ Volta Redonda, BR-27255125 Volta Redonda, RJ, Brazil

[4] Univ Fed Minas Gerais, Dept Fis, BR-31270901 Belo Horizonte, MG, Brazil

[5] Univ Fed Fluminense, Fac Farm, Dept Tecnol Farmaceut, BR-24241000 Niteroi, RJ, Brazil

来源：

JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY | 2010年 / 21卷 / 05期

关键词：

conformational analysis; X-ray; molecular modeling; phloroglucinols; DERIVATIVES; NUCLEOSIDE; SERIES;

D O I：

10.1590/S0103-50532010000500010

中图分类号：

O6 [化学];

学科分类号：

0703 ;

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.

引用

页码：837 / 841

页数：5

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