4.6 Article

Structure-Based Molecular Networking for the Discovery of Anti-HBV Compounds from Saussurea lappa (Decne.) C.B Clarke

Journal

MOLECULES
Volume 27, Issue 6, Pages -

Publisher

MDPI
DOI: 10.3390/molecules27062023

Keywords

Saussurea lappa; sesquiterpenes; anti-HBV activity; structure-guided isolation

Funding

  1. National Natural Science Foundation of China [31960093, 81973210]
  2. Program for Innovative Research Team (in Science and Technology) in University of Yunnan Province
  3. Ronald J Quinn AM Academician Workstation [2019IC003]

Ask authors/readers for more resources

This study presents a concept of structure-guided isolation to find candidate active molecules from herbs. The establishment of an anti-viral sesquiterpene networking led to the discovery of potential new anti-HBV sesquiterpenes. Through the analysis of an ethanol extract of Saussurea lappa, several new sesquiterpenes were isolated and evaluated for their potency against hepatitis B virus.
It is a crucial to find target compounds in natural product research. This study presents a concept of structure-guided isolation to find candidate active molecules from herbs. We establish a process of anti-viral sesquiterpene networking. An analysis of the networking suggested that new anti-HBV sesquiterpene may be attributable to eudesmane-, guaiane-, cadinane-, germacane- and bisabolane-type sesquiterpenes. In order to evaluate the efficiency of the structure-based molecular networking, ethanol extract of Saussurea lappa (Decne.) C.B Clarke was investigated, which led to the isolation of two guaiane-type (1 and 14), ten eudesmane-type (2-5 and 8-13), two chain (6 and 7) and one germacrane-type (15) sesquiterpenes, including seven new ones, lappaterpenes A-G (1-7), which are reported on herein. The absolute configurations of the new compounds were established by coupling constants, calculated ECD and ROESY correlations, as well as comparisons of optical rotation values with those of known compounds. The absolute configuration of compound 2 was further confirmed by X-ray diffraction. Compounds 1-15 were evaluated for their potency against hepatitis B virus. Compounds 4, 6, 7 and 9 showed effect on HBsAg with inhibition ratios of more than 40% at 30 mu M concentrations. Compounds 14 and 15 inhibited HBsAg secretion with the values of IC50 0.73 +/- 0.18 and 1.43 +/- 0.54 mu M, respectively. Structure-based molecular networking inspired the discovery of target compounds.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.6
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available