Penitol A and Penicitols E-I: Citrinin Derivatives from Penicillium citrinum and the Structure Revision of Previously Proposed Analogues.
Meimei ChengPinglin LiYun JiangXuli TangWenjie ZhangQi WangGuo-Qiang LiPublished in: Journal of natural products (2021)
Penitol A (1), a new citrinin derivative with a rare tricyclic spiro skeleton, was isolated from a coral-derived strain of the fungus Penicillium citrinum. In addition, penicitols E-I (2-6), five new citrinin analogues, were coisolated. Their structures were determined by an analysis of 1D/2D NMR and HRESIMS data, statistical DP4+ analyses based on DFT-GIAO NMR calculations, quantum chemistry ECD calculations, and a single-crystal X-ray diffraction study. The structures of penicitol A (7) and two related synthetic intermediates were revised. Biological evaluation results revealed that penitol A (1) exhibited cytotoxic activity against K562 tumor cells, with an IC50 value of 8.8 μM. A proposed route of formation of compounds 1-7 was reported.
Keyphrases
- high resolution
- density functional theory
- molecular dynamics
- molecular docking
- molecular dynamics simulations
- solid state
- magnetic resonance
- structure activity relationship
- monte carlo
- total knee arthroplasty
- mass spectrometry
- electronic health record
- single cell
- big data
- magnetic resonance imaging
- total hip arthroplasty
- computed tomography
- deep learning
- artificial intelligence
- data analysis