| Autor: |
Bing-Rui Liu, Xu-Liu Shi, Jian-Kun Yan, Rui Zhao |
| Předmět: |
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| Zdroj: |
Natural Product Research; 2023, Vol. 37 Issue 24, p4099-4111, 13p |
| Abstrakt: |
The targeted identification of a-glucosidase inhibitors from the crude ethyl acetate of Lycopodiella cernua (L.) Pic. Serm (L.cernua) was guided by high-resolution inhibition profiling. The a-glucosidase inhibition profiling and HPLC-QTOF-MS showed tannins and serratenes were the corresponding antidiabetic constituents. Two new serratenes named 3β, 21β-dihydroxyserra-14-en-24-oic acid-3β-(4'-methoxy-5'-hydroxybenzoate) (4), 3β, 21α-dihydroxyserra-14-en-24-oic acid-3β-(4'-methoxy-5'-hydroxybenzoate) (7), together with two known compounds (5 and 6) were isolated. Their structures were elucidated by HR-ESI-MS and NMR. Compounds 5-7 inhibited the a-glucosidase activity in a non-competitive manner with Ki values ranging from 1.29 to 12.9 μM. The molecular docking result unveiled that 4-7 bound to the residues at the channel site, which enabled to block the substrate access. In addition, the molecular dynamics (MD) simulation of the most active compound 7 and a-glucosidase indicated the 40-methoxy-50-hydroxybenzoate group formed the stable hydrogen bonds and pi-pi T-shaped interactions with Arg312, Gln350 and Phe300 residues, while the rings D and E were stabilized by hydrophobic interaction. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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