X-ray, structural assignment and molecular docking study of dihydrogeodin from Aspergillus Terreus TM8
Hamed, Abdelaaty ; Ismail, Mohamed LU
; El-Metwally, Mohammad M.
; Frese, Marcel
; Stammler, Hans Georg
; Sewald, Norbert
and Shaaban, Mohamed
(2019)
In Natural Product Research
33(1).
p.117-121
- Abstract
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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/178efcb7-bfa4-4e01-be6a-e04535edb83f
- author
- Hamed, Abdelaaty
; Ismail, Mohamed
LU
; El-Metwally, Mohammad M.
; Frese, Marcel
; Stammler, Hans Georg
; Sewald, Norbert
and Shaaban, Mohamed
- publishing date
- 2019-01-02
- type
- Contribution to journal
- publication status
- published
- keywords
- Aspergillus Terreus TM8, Crystal structure, dihydrogeodin, molecular docking, thermophilic fungi
- in
- Natural Product Research
- volume
- 33
- issue
- 1
- pages
- 5 pages
- publisher
- Taylor & Francis
- external identifiers
-
- pmid:29388436
- scopus:85041591783
- ISSN
- 1478-6419
- DOI
- 10.1080/14786419.2018.1431642
- language
- English
- LU publication?
- no
- id
- 178efcb7-bfa4-4e01-be6a-e04535edb83f
- date added to LUP
- 2023-08-28 11:44:42
- date last changed
- 2024-04-20 02:03:13
@article{178efcb7-bfa4-4e01-be6a-e04535edb83f,
abstract = {{<p>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.</p>}},
author = {{Hamed, Abdelaaty and Ismail, Mohamed and El-Metwally, Mohammad M. and Frese, Marcel and Stammler, Hans Georg and Sewald, Norbert and Shaaban, Mohamed}},
issn = {{1478-6419}},
keywords = {{Aspergillus Terreus TM8; Crystal structure; dihydrogeodin; molecular docking; thermophilic fungi}},
language = {{eng}},
month = {{01}},
number = {{1}},
pages = {{117--121}},
publisher = {{Taylor & Francis}},
series = {{Natural Product Research}},
title = {{X-ray, structural assignment and molecular docking study of dihydrogeodin from<i> Aspergillus Terreus</i> TM8}},
url = {{http://dx.doi.org/10.1080/14786419.2018.1431642}},
doi = {{10.1080/14786419.2018.1431642}},
volume = {{33}},
year = {{2019}},
}