Structure-Activity Relationship of Bergenin and Acetylated Derivatives as Anti-Inflammatory

被引：0

作者：

Borges, Jaqueline C. M. ^{[1
]}

Santos, Lourivaldo S. ^{[1
]}

Sousa, Pergentino J. C. ^{[1
]}

Borges, Rosivaldo S. ^{[1
]}

机构：

[1] Fed Univ Para, Inst Ciencias Saude, Programa Posgrad Ciencias Farmaceut, BR-66075110 Belem, Para, Brazil

来源：

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE | 2011年 / 8卷 / 04期

关键词：

SAR; Bergenin; PGES; Acetylated Derivatives; DFT; CONSTITUENT; ASPIRIN; DFT;

D O I：

10.1166/jctn.2011.1721

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The goal of this investigation is the action mechanism study of bergenin and acetylated derivative as non-steroidal anti-inflammatory drugs (NSAIDs) using quantum chemistry calculations at the B3LYP level of theory, together with the 6-31G* basis set. The anti-inflammatory potencies of the drug candidates were correlated with electronic, steric, and solubility parameters. Furthermore, molecular charge is a parameter of reactivity with Ser-580 on the active site of the prostaglandin-endoperoxide sinthase (PGES) that was explored, showing a preferential reaction with one phenolic esther.

引用

页码：550 / 553

页数：4

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