Biological and Medicinal Chemistry

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

Abstract

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.

Content

Thumbnail image of 20210407_ChemRxiv_tuaimenalA.pdf

Supplementary material

Thumbnail image of 20210407_ChemRxiv_SI_tuaimenalA.pdf
20210407 ChemRxiv SI tuaimenalA