X-ray,structural assignment and molecular docking study of dihydrogeodin from Aspergillus Terreus TM8 |
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| Authors: | Abdelaaty Hamed Mohamed Ismail Mohammad M. El-Metwally Marcel Frese Hans Georg Stammler Norbert Sewald |
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| Affiliation: | 1. Faculty of Chemistry, Organic and Bioorganic Chemistry, Bielefeld University, Bielefeld, Germany;2. Faculty of Science, Chemistry Department, Al-Azhar University, Nasr City-Cairo, Egypt;3. Faculty of Science, Microbiology Department, Helwan University, Helwan-Cairo, Egypt;4. Faculty of Science, Botany and Microbiology Department, Damanhour University, Damanhour, Egypt;5. Inorganic and Structural Chemistry, Department of Chemistry, Bielefeld University, Bielefeld, Germany |
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| 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. |
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| Keywords: | Crystal structure dihydrogeodin thermophilic fungi Aspergillus Terreus TM8 molecular docking |
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