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Abstract
Cold water benthic environments are a prolific source of structurally diverse molecules with a range of bioactivities against human disease. Specimens of a previously chemically unexplored soft coral, Duva florida, were collected during a deep-sea cruise that sampled marine invertebrates along the Irish continental margin in 2018. Tuaimenal A (1), a cyclized merosesquiterpenoid representing a new carbon scaffold with a highly substituted chromene core, was discovered through exploration of the soft coral secondary metabolome via NMR-guided fractionation. The absolute stereochemistry was determined through vibrational circular dichroism. Functional biochemical assays and in silico docking experiments found tuaimenal A selectively inhibits the viral main protease (3CLpro) of SARS-CoV-2.
Supplementary materials
Title
Supplementary Information for Tuaimenal A
Description
The following Supporting Information is available:
1H, 13C, 2D NMR, HRESIMS, UV, FTIR spectra, and VCD data for tuaimenal A (1);
binding site residues for rigid docking with 3CLpro, Plpro, RdRp, and TMPRSS2 protein targets (PDF).
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