Tuaimenal A, a Meroterpene from the Irish Deep-Sea Soft Coral Duva florida , Displays Inhibition of the SARS-CoV-2 3CLpro Enzyme.

Autor: Avalon NE; Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States., Nafie J; BioTools, Inc., Jupiter, Florida 33458, United States., De Marco Verissimo C; Molecular Parasitology Laboratory (MPL), Centre for One Health and Ryan Institute, School of Natural Science, National University of Ireland Galway, H91 TK33 Galway, Republic of Ireland., Warrensford LC; Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States., Dietrick SG; Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States., Pittman AR; Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States., Young RM; School of Natural Sciences and Ryan Institute, National University of Ireland Galway, H91 TK33 Galway, Republic of Ireland., Kearns FL; Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States., Smalley T; Department of Molecular Oncology, H. Lee Moffitt Cancer Center and Research Institute, Tampa, Florida 33612, United States., Binning JM; Department of Molecular Oncology, H. Lee Moffitt Cancer Center and Research Institute, Tampa, Florida 33612, United States., Dalton JP; Molecular Parasitology Laboratory (MPL), Centre for One Health and Ryan Institute, School of Natural Science, National University of Ireland Galway, H91 TK33 Galway, Republic of Ireland., Johnson MP; School of Natural Sciences and Ryan Institute, National University of Ireland Galway, H91 TK33 Galway, Republic of Ireland., Woodcock HL; Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States., Allcock AL; School of Natural Sciences and Ryan Institute, National University of Ireland Galway, H91 TK33 Galway, Republic of Ireland., Baker BJ; Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States.
Jazyk: angličtina
Zdroj: Journal of natural products [J Nat Prod] 2022 May 27; Vol. 85 (5), pp. 1315-1323. Date of Electronic Publication: 2022 May 12.
DOI: 10.1021/acs.jnatprod.2c00054
Abstrakt: 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 configuration 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.
Databáze: MEDLINE