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PC-03

Application of molecular networking to investigate withanolide-type

secondary metabolites from cultured soft coral Sinularia brassica

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1
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Pei-Jhen Hsieh, Bo-Rong Peng, Lo-Yun Chen, Hung-Yi Chen, Kuei-Hung Lai*
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2

1 Graduate Institute of Pharmacognosy, College of Pharmacy, Taipei Medical University,
Taipei 110, Taiwan
2 College of Human Ecology, Chang Gung University of Science and Technology, Taoyuan
333, Taiwan
* E-mail: kueihunglai@tmu.edu.tw

Abstract
Taiwan’s coral reefs harbor rich marine biodiversity. To adapt to the competitive marine
environment, soft corals have evolved to produce diverse secondary metabolites with unique
chemical structures and distinct bioactivities, making them valuable resources for drug
discovery. In this study, natural compounds from Sinularia brassica, collected from the
National Museum of Marine Biology and Aquarium (NMMBA), Pingtung, Taiwan, were
investigated for their anti-inflammatory potential. Neutrophils were used as an in vitro model
due to their central role in acute inflammatory responses. A combination of molecular
networking and high-resolution mass spectrometry was employed to construct a metabolite
database of S. brassica, facilitating the targeted isolation of bioactive compounds. Nuclear
magnetic resonance (NMR) analysis identified characteristic withanolide signals at δ 6.07 (s),
6.23 (d), and 7.05 (d) ppm, corresponding to olefinic protons and confirming structural features.
A total of five known withanolides—Sinubrasolides A (1), C (2), H (3), J (4), and L (5)—along
with two non-withanolide compounds—Sinubrasone A (6) and B (7)—were successfully
isolated. Among them, compound 1 exhibited potent anti-inflammatory activity, with IC₅₀
values of 3.52 µM for superoxide anion generation and 1.42 µM for elastase release in activated
human neutrophils. Furthermore, this study is the first to establish a mass spectrometry-based
molecular network of aquaculture-derived S. brassica, providing a valuable platform for natural
product discovery. These findings demonstrate the potential of S. brassica metabolites as
promising leads for the development of novel anti-inflammatory agents.

Keywords: Sinularia brassica; Withanolides; Neutrophils; Anti-inflammatory activity;
Molecular networking