Bioactivity-Based Molecular Networking-Guided Isolation of Epicolidines A-C from the Endophytic Fungus Epicoccum sp. 1-042.
Shanshan ChangYihong LiXinyue HuangNing HeMengyuan WangJiahan WangMengna LuoYan LiYunying XiePublished in: Journal of natural products (2024)
Bioactivity-based molecular networking-guided fractionation enabled the isolation of three new polycyclic tetramic acids bearing cis -decalin, epicolidines A-C ( 1 - 3 ), along with one known compound, PF 1052 ( 4 ), from the endophytic fungus Epicoccum sp. 1-042 collected in Tibet, China. Their structures were assigned on the basis of extensive spectroscopic data, partial hydrolysis, advanced Marfey's method, quantum chemistry calculations, and X-ray diffraction analysis. Compounds 2 - 4 displayed promising activities against Gram-positive bacteria in vitro . Particularly, compound 4 displayed remarkable potential against vancomycin-resistant Enterococcus faecium (VRE) with an MIC value of 0.25 μg/mL, lower than the MIC (0.5 μg/mL) of the antibiotic combination quinupristin/dalfopristin (Q/D). In a further in vivo study, compound 4 increased the survival rate to 100% in the VRE- G. mellonella infection model at a concentration of 10 mg/kg.
Keyphrases
- molecular dynamics
- high resolution
- molecular docking
- single molecule
- gram negative
- density functional theory
- big data
- electronic health record
- molecular dynamics simulations
- monte carlo
- escherichia coli
- methicillin resistant staphylococcus aureus
- multidrug resistant
- staphylococcus aureus
- mass spectrometry
- machine learning
- data analysis
- magnetic resonance
- anaerobic digestion
- cystic fibrosis
- artificial intelligence
- drug discovery
- candida albicans
- dual energy