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Tuaimenal A, a Meroterpene from the Previously Unexplored Deep-Sea Irish Soft Coral of the Genus Drifa, Displays in Silico Binding of the Main Protease of SARS-CoV-2

preprint
submitted on 07.04.2021, 13:42 and posted on 08.04.2021, 06:08 by Nicole E. Avalon, Jordan Nafie, Sarah Dietrick, Ryan Young, Luke Warrensford, Amanda Pittman, Fiona Kearns, Mark Johnson, H. Lee Woodcock, A. Louise Allcock, Bill J. Baker

Cold water benthic environments are a prolific source of structurally diverse molecules with a range of bioactivity against human disease. Specimens of a previously chemically unexplored soft coral, Drifa sp., were collected during a deep-sea cruise that sampled marine invertebrates along the Irish continental margin in 2018. Tuaimenal A (1), a compound representing new carbon scaffold with a highly substituted chromene core, was discovered through the exploration of the secondary metabolome of the soft coral through NMR-guided fractionation. VCD analysis was used to determine absolute stereochemistry. This molecule demonstrates a strong profile for inhibition of the main protease (Mpro) of SARS-CoV-2 based on in silico docking experiments.

Funding

This publication has emanated from research supported by a research grant from Science Foundation Ireland (SFI) and the Marine Institute under the Investigators Programme Grant No. SFI/15/1A/3100, co-funded under the European Regional Development Fund 2014-2020 to A.L.A., and also the project NMBLI (Grant-Aid Agreement PBA/MB/16/01). Research at USF was supported NIH Grant R56 AI154922 (to B.J.B. and Dr. Lindsay N. Shaw).

History

Email Address of Submitting Author

neavalon@usf.edu

Institution

University of South Florida

Country

United States

ORCID For Submitting Author

0000-0003-3588-892X

Declaration of Conflict of Interest

The authors report no conflicts of interest.

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