Diarylheptanoids, known to be rich in the Zingiberaceae family, have been reported to have various pharmacological activities including neuraminidase (NA) inhibitory activity. In this study, to analyze the correlation between NA and diarylheptanoid, A. officinarum, belonging to the Zingiberaceae family, was selected as a natural resource. Four new compounds along with 26 known diarylheptanoids from the rhizomes of A. officinarum were isolated using various chromatographic techniques. The Structure-based virtual screening (SBVS) was performed to discover putative binding ligand and corresponding binding conformation of the isolated compounds. Among the isolated compounds, 10 compounds showed stable binding energy levels in NA. Five of these 10 potential hits showed the potent inhibitory activity through in vitro NA enzyme assay. Moreover, it can be deduced that hydrogen-bonding formation between carbonyl group of active diarylheptanoids and arginine 555 and arginine 615 of NA allowed for the most stable binding between the enzyme and docked compounds.
|Publication status||Published - 2021 Feb|
Bibliographical noteFunding Information:
This research was supported by the National Research Foundation of Korea (NRF) grant [NRF-2016R1A2B4006742] and by the Main Research Program E0164400-05 of the Korea Food Research Institute (KFRI) funded by the Ministry of Science.
© 2020 Elsevier Inc.
All Science Journal Classification (ASJC) codes
- Molecular Biology
- Drug Discovery
- Organic Chemistry