X-ray, structural assignment and molecular docking study of dihydrogeodin from Aspergillus Terreus TM8

被引：8

作者：

Hamed, Abdelaaty ^{[1
,2
]}

Ismail, Mohamed ^{[1
,3
]}

El-Metwally, Mohammad M. ^{[4
]}

Frese, Marcel ^{[1
]}

Stammler, Hans Georg ^{[5
]}

Sewald, Norbert ^{[1
]}

Shaaban, Mohamed ^{[1
,6
]}

机构：

[1] Bielefeld Univ, Fac Chem Organ & Bioorgan Chem, Bielefeld, Germany

[2] Al Azhar Univ, Dept Chem, Fac Sci, Cairo, Egypt

[3] Helwan Univ, Dept Microbiol, Fac Sci, Helwan Cairo, Egypt

[4] Damanhour Univ, Fac Sci, Dept Bot & Microbiol, Damanhour, Egypt

[5] Bielefeld Univ, Dept Chem, Inorgan & Struct Chem, Bielefeld, Germany

[6] Natl Res Ctr, Chem Nat Cpds Dept, Pharmaceut & Drug Ind Res Div, Dokki, Egypt

来源：

NATURAL PRODUCT RESEARCH | 2019年 / 33卷 / 01期

关键词：

Crystal structure; dihydrogeodin; thermophilic fungi; Aspergillus Terreus TM8; molecular docking;

D O I：

10.1080/14786419.2018.1431642

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

A re-cultivation of the thermophilic fungus Aspergillus terreus TM8, and working up of its extract afforded the dichloro-benzophenone derivative, dihydrogeodin (1) in addition to the butyrolactones I (2), V (3) and VI (4). A literature surveying revealed one recent structural assignment trial for dihydrogeodin (1), however, with some inaccuracies. We report herein a full assignment of dihydrogeodin (1) using extensive study of 1D, 2D NMR and ESI HR mass data. For the first time as well, we report the planar structure of 1 using X-ray crystallography. Docking and molecular dynamic simulation of dihydrogeodin (1) on the isomerase cyclophilin A has revealed its significant potential activity as an antiviral and immunosuppressive agent. [GRAPHICS] .

引用

页码：117 / 121

页数：5

共 13 条

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