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Published on: April 6, 2019
Rapid discovery of novel anti-inflammatory triterpenoids from Alisma Orientale based on DeepSAT-molecular networking
Qin Yang1, Jingyan Ma2, Xuexin Qiu3
1Institute of Digital Materia Medica and Structural Pharmacology, Fujian Key Laboratory of Chinese Materia Medica, College of Pharmacy, Fujian University of Traditional Chinese Medicine, Fuzhou, 350122, China.; Wuya College of Innovation, Shenyang Pharmaceutical University, Shenyang, 110016, China.
Abstract:
Guided by an LC-MS/MS-based molecular networking approach combined with bioactivity-directed screening, ten previously undescribed triterpenoids (1-10), comprising nine protostane-type derivatives and one lanostane-type derivative, and fourteen known ones (11-24) were targeted and isolated from the dried rhizomes of Alisma orientale. These compounds share a conserved tetracyclic scaffold, with structural diversity primarily driven by variations in the C-17 side chain. Structural elucidation and stereochemical assignment were accomplished by combining NMR data, ECD analysis, and X-ray diffraction. Notably, compounds 4 and 12 demonstrated promising anti-inflammatory activity in LPS-stimulated RAW 264.7 macrophages.