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X-ray, structural assignment and molecular docking study of dihydrogeodin from Aspergillus Terreus TM8
Abdelaaty Hamed1,2, Mohamed Ismail1,3, Mohammad M El-Metwally4
1a Faculty of Chemistry, Organic and Bioorganic Chemistry , Bielefeld University , Bielefeld , Germany.
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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